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Basic Information

Molecular Structure:
CAS No.:	51-52-5
Name:	Propylthiouracil
Article Data:	17

Formula:	C₇H₁₀N₂OS
Molecular Weight:	170.235
Synonyms:	Uracil,6-propyl-2-thio- (7CI,8CI);2-Mercapto-4-hydroxy-6-n-propylpyrimidine;2-Mercapto-4-hydroxy-6-propylpyrimidine;2-Mercapto-6-propylpyrimidin-4-ol;2-Thio-4-oxo-6-propyl-1,3-pyrimidine;2-Thio-6-propyl-1,3-pyrimidin-4-one;6-Propyl-2-thio-2,4(1H,3H)pyrimidinedione;6-Propyl-2-thiouracil;6-Propylthiouracil;6-n-Propyl-2-thiouracil;6-n-Propylthiouracil;NSC 6498;NSC 70461;PTU (thyreostatic);Procasil;Propacil;Propycil;Propyl-Thiorist;Propyl-Thyracil;Propylthiorit;Propylthiouracil;Prothiucil;Prothiurone;Prothycil;Prothyran;Protiural;Thiuragyl;Thyreostat II;
EINECS:	200-103-2
Density:	1.24 g/cm³
Melting Point:	218-220 °C(lit.)
Boiling Point:	355.2 °C at 760 mmHg
Flash Point:	168.6 °C
Solubility:	1.1 g/L in water
Appearance:	white crystalline powder
Hazard Symbols:	Xn,Xi
Risk Codes:	22-40
Safety:	36/37-45
PSA:	80.74000
LogP:	1.38500

Synthetic route

: 3249-68-1
ethyl butyroyl acetate

: 17356-08-0
thiourea

: 51-52-5
propylthiouracil

Conditions

Conditions	Yield
Reflux;	81%
With potassium hydroxide In ethanol at 80℃; for 5h;	41%
With sodium ethanolate

: 17356-08-0
thiourea

: 30414-54-1
methyl 3-oxohexanoate

: 51-52-5
propylthiouracil

Conditions

Conditions	Yield
With potassium carbonate In water at 70 - 105℃; for 3h;	78%
With sodium ethanolate In ethanol at 100℃; Inert atmosphere;	33%
Heating;

: 51-52-5
propylthiouracil

: 931-53-3
Cyclohexyl isocyanide

: 762-42-5
dimethyl acetylenedicarboxylate

: dimethyl 2-(cyclohexylamino)-4,8-dihydro-8-oxo-6-propylpyrimido[2,1-b][1,3]thiazine-3,4-dicarboxylate

Conditions

Conditions	Yield
In toluene for 1h; Reflux;	94%

...Expand

: 51-52-5
propylthiouracil

: 14542-93-9
1,1,3,3-tetramethylbutane isonitrile

: 762-42-5
dimethyl acetylenedicarboxylate

: dimethyl 2-(2,4,4-trimethylpentan-2-ylamino)-4,8-dihydro-8-oxo-6-propylpyrimido[2,1-b][1,3]thiazine-3,4-dicarboxylate

Conditions

Conditions	Yield
In toluene for 1h; Reflux;	93%

...Expand

: 51-52-5
propylthiouracil

: 119072-54-7, 2769-71-3
2,6-dimethylphenyl isonitrile

: 762-21-0
acetylenedicarboxylic acid diethyl ester

: diethyl 2-(2,6-dimethylphenylamino)-2,8-dihydro-8-oxo-6-propylpyrimido[2,1-b][1,3]thiazine-3,4-dicarboxylate

Conditions

Conditions	Yield
In toluene for 1h; Reflux;	93%

...Expand

: 51-52-5
propylthiouracil

: 119072-54-7, 2769-71-3
2,6-dimethylphenyl isonitrile

: 762-42-5
dimethyl acetylenedicarboxylate

: dimethyl 2-(2,6-dimethylphenylamino)-2,8-dihydro-8-oxo-6-propylpyrimido[2,1-b][1,3]thiazine-3,4-dicarboxylate

Conditions

Conditions	Yield
In toluene for 1h; Reflux;	92%

...Expand

: 51-52-5
propylthiouracil

: 119072-55-8, 7188-38-7
tert-butylisonitrile

: 79-11-8
chloroacetic acid

: 67-64-1
acetone

: 100-46-9
benzylamine

: 1379463-56-5
2-(N-benzyl-2-((6-oxo-4-propyl-1,6-dihydropyrimidin-2-yl)thio)acetamido)-N-(tert-butyl)-2-methylpropanamide

Conditions

Conditions	Yield
Stage #1: propylthiouracil; chloroacetic acid at 20℃; for 0.5h; Ionic liquid; Stage #2: acetone; benzylamine at 20℃; for 0.25h; Ugi condensation; Ionic liquid; Stage #3: tert-butylisonitrile at 20℃; for 5h; Ugi condensation; Ionic liquid;	90%

...Expand

: 51-52-5
propylthiouracil

: 931-53-3
Cyclohexyl isocyanide

: 79-11-8
chloroacetic acid

: 67-64-1
acetone

: 100-46-9
benzylamine

: 1379463-51-0
2-(N-benzyl-2-((6-oxo-4-propyl-1,6-dihydropyrimidin-2-yl)thio)acetamido)-N-cyclohexyl-2-methylpropanamide

Conditions

Conditions	Yield
Stage #1: propylthiouracil; chloroacetic acid at 20℃; for 0.5h; Ionic liquid; Stage #2: acetone; benzylamine at 20℃; for 0.25h; Ugi condensation; Ionic liquid; Stage #3: Cyclohexyl isocyanide at 20℃; for 5h; Ugi condensation; Ionic liquid;	89%

...Expand

: 51-52-5
propylthiouracil

: 931-53-3
Cyclohexyl isocyanide

: 79-11-8
chloroacetic acid

: 67-64-1
acetone

: 1-(cyclohexylamino)-2-methyl-1-oxopropan-2-yl 2-([4-oxo-6-propyl-1,4-dihydropyrimidin-2-yl]thio)acetate

Conditions

Conditions	Yield
With octyl methyl imidazolium bromide for 6h; Heating; Green chemistry;	89%

...Expand

: 51-52-5
propylthiouracil

: 452-86-8
4-methyl-1,2-dihydroxybenzene

: 2-(4,5-dihydroxy-2-methylphenylthio)-6-propylpyrimidin-4(3H)-one

Conditions

Conditions	Yield
With laccase from Agaricus bisporus In aq. phosphate buffer; ethanol at 20℃; for 13h; pH=6; Green chemistry; Enzymatic reaction; chemoselective reaction;	88%

Raw Materials

Downstream Products

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Consensus Reports

NTP 10th Report on Carcinogens. IARC Cancer Review: Group 2B IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 7 ,1987,p. 329.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; Animal Sufficient Evidence IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 7 ,1974,p. 67.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) . Reported in EPA TSCA Inventory.

Specification

The Propylthiouracil, with the CAS registry number 51-52-5, is also known as 6-n-Propylthiouracil. It belongs to the product categories of Pyridines, Pyrimidines, Purines and Pteredines; Intermediates & Fine Chemicals; Pharmaceuticals; API's. Its EINECS registry number is 200-103-2. This chemical's molecular formula is C₇H₁₀N₂OS and molecular weight is 170.2321. Its IUPAC name is called 6-propyl-2-sulfanylidene-1H-pyrimidin-4-one. What's more, this chemical's classification codes are Antimetabolites; Antithyroid Agents; Drug / Therapeutic Agent; Hormone Antagonists; Hormones, Hormone Substitutes, and Hormone Antagonists; Human Data; Mutation Data; Noxae; Reproductive Effect; Thyroid Inhibitor; Tumor Data. Meanwhile, it can be used as anti-thyroid drugs and in biochemical research. Propylthiouracil is a thioamide drug used to treat hyperthyroidism (including Graves' disease) by decreasing the amount of thyroid hormone produced by the thyroid gland.

Physical properties of Propylthiouracil: (1)ACD/LogP: 1.37; (2)ACD/LogD (pH 5.5): 1.37; (3)ACD/LogD (pH 7.4): 1.3; (4)ACD/BCF (pH 5.5): 6.49; (5)ACD/BCF (pH 7.4): 5.48; (6)ACD/KOC (pH 5.5): 132.69; (7)ACD/KOC (pH 7.4): 111.93; (8)#H bond acceptors: 3; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 2; (11)Index of Refraction: 1.596; (12)Molar Refractivity: 46.62 cm³; (13)Molar Volume: 137 cm³; (14)Surface Tension: 54.9 dyne/cm; (15)Density: 1.24 g/cm³; (16)Flash Point: 168.6 °C; (17)Enthalpy of Vaporization: 62.4 kJ/mol; (18)Boiling Point: 355.2 °C at 760 mmHg; (19)Vapour Pressure: 1.56E-05 mmHg at 25°C.

Preparation of Propylthiouracil: this chemical can be prepared by β-oxo-hexanoate with thiourea via condensation reaction. Meanwhile, it can also be prepared by butyryl ethyl acetate and thiourea via condensation reaction.

Uses of Propylthiouracil: it can be used to produce 2-methylsulfanyl-6-propyl-1H-pyrimidin-4-one with iodomethane at temperature of 60 °C. This reaction will need reagent aq. NaOH and solvent ethanol. The yield is about 55%.

Propylthiouracil can be used to produce 2-methylsulfanyl-6-propyl-1H-pyrimidin-4-one with iodomethane

When you are using this chemical, please be cautious about it. This chemical is harmful and irritant. Harmful if swallowed. Whenever you will contact it, please wear suitable protective clothing and gloves. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCC1=CC(=O)NC(=S)N1
(2)InChI: InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11)
(3)InChIKey: KNAHARQHSZJURB-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
child	TDLo	oral	165mg/kg/2W-I (165mg/kg)	LIVER: "HEPATITIS (HEPATOCELLULAR NECROSIS), DIFFUSE"	Drug Intelligence and Clinical Pharmacy. Vol. 19, Pg. 669, 1985.
child	TDLo	oral	900mg/kg/60D- (900mg/kg)	LIVER: "HEPATITIS (HEPATOCELLULAR NECROSIS), DIFFUSE" LIVER: "JAUNDICE, OTHER OR UNCLASSIFIED"	Annals of Internal Medicine. Vol. 82, Pg. 228, 1975.
child	TDLo	oral	1785mg/kg/17W (1785mg/kg)	LIVER: "JAUNDICE, OTHER OR UNCLASSIFIED" KIDNEY, URETER, AND BLADDER: OTHER CHANGES IN URINE COMPOSITION	Journal of Pediatric Gastroenterology and Nutrition. Vol. 7, Pg. 776, 1988.
man	TDLo	oral	42857ug/kg/10 (42.857mg/kg)	KIDNEY, URETER, AND BLADDER: "CHANGES IN TUBULES (INCLUDING ACUTE RENAL FAILURE, ACUTE TUBULAR NECROSIS)" KIDNEY, URETER, AND BLADDER: INTERSTITIAL NEPHRITIS KIDNEY, URETER, AND BLADDER: URINE VOLUME DECREASED	American Journal of Kidney Diseases. Vol. 24, Pg. 575, 1994.
man	TDLo	oral	116mg/kg/11W- (116mg/kg)	LIVER: OTHER CHANGES	Archives of Internal Medicine. Vol. 135, Pg. 319, 1975.
man	TDLo	oral	257mg/kg (257mg/kg)	PERIPHERAL NERVE AND SENSATION: FLACCID PARALYSIS WITHOUT ANESTHESIA (USUALLY NEUROMUSCULAR BLOCKAGE)	Postgraduate Medical Journal. Vol. 73, Pg. 445, 1997.
mouse	LDLo	unreported	750ug/kg (0.75mg/kg)		Drugs in Japan Vol. 6, Pg. 732, 1982.
rat	LD50	oral	1250mg/kg (1250mg/kg)		Nature. Vol. 157, Pg. 659, 1946.
rat	LDLo	intraperitoneal	400mg/kg (400mg/kg)		Journal of Pharmacology and Experimental Therapeutics. Vol. 97, Pg. 478, 1949.
rat	LDLo	unreported	750ug/kg (0.75mg/kg)		Drugs in Japan Vol. 6, Pg. 732, 1982.
women	LDLo	oral	84mg/kg/2W-I (84mg/kg)	LIVER: "HEPATITIS (HEPATOCELLULAR NECROSIS), DIFFUSE"	Archives of Internal Medicine. Vol. 142, Pg. 838, 1982.
women	LDLo	oral	480mg/kg/9W-I (480mg/kg)	VASCULAR: OTHER CHANGES BLOOD: AGRANULOCYTOSIS	Southern Medical Journal. Vol. 75, Pg. 1297, 1982.
women	LDLo	unreported	6mg/kg (6mg/kg)	VASCULAR: SHOCK BLOOD: CHANGES IN SPLEEN LIVER: "HEPATITIS (HEPATOCELLULAR NECROSIS), ZONAL"	New England Journal of Medicine. Vol. 249, Pg. 814, 1953.
women	TDLo	oral	693mg/kg/11W- (693mg/kg)	LIVER: "HEPATITIS, FIBROUS (CIRRHOSIS, POST-NECROTIC SCARRING)" LIVER: "JAUNDICE, OTHER OR UNCLASSIFIED"	Southern Medical Journal. Vol. 87, Pg. 943, 1994.
women	TDLo	oral	900mg/kg/21W- (900mg/kg)	LIVER: OTHER CHANGES	Archives of Internal Medicine. Vol. 140, Pg. 1184, 1980.

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