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Basic Information
CAS No.: 500-50-5
Name: 6-Propyl-2-thioxo-2, 3-dihydropyrimidin-4(1H)-one
Molecular Structure:
Molecular Structure of 500-50-5 (6-Propyl-2-thioxo-2, 3-dihydropyrimidin-4(1H)-one)
Formula: C7H10N2OS
Molecular Weight: 170.23
Synonyms: 2,3-Dihydro-6-propyl-2-thioxo-4(1H)-pyrimidinone;2-Mercapto-4-hydroxy-6-n-propylpyrimidine;2-Mercapto-6-propyl-4-pyrimidone;2-Thio-4-oxo-6-propyl-1,3-pyrimidine;2-Thio-6-propyl-1,3-pyrimidin-4-one;4-Propyl-2-thiouracil;Procasil;Propacil;Propilthiouracil;Prothyran;Thiuragyl;NSC 6498;4(1H)-Pyrimidinone, 2,3-dihydro-6-propyl-2-thioxo-;Uracil, 6-propyl-2-thio-;Prothiurone;
EINECS: 200-103-2
Density: 1.24g/cm3
Melting Point: 219-221oC
Boiling Point: 355.2°Cat760mmHg
Flash Point: 168.6°C
PSA: 84.81000
LogP: 1.42340
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Specification

The 6-Propyl-2-thioxo-2, 3-dihydropyrimidin-4(1H)-one, with the CAS registry number 500-50-5, is also known as 2-Mercapto-4-hydroxy-6-n-propylpyrimidine. Its EINECS number is 200-103-2 and its IUPAC name is 6-Propyl-2-sulfanylidene-1H-pyrimidin-4-one. This chemical's molecular formula is C7H10N2OS and molecular weight is 170.23. What's more, its 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.

Physical properties of 6-Propyl-2-thioxo-2, 3-dihydropyrimidin-4(1H)-one are: (1)XLogP3-AA: 0.8; (2)H-Bond Donor: 2; (3)H-Bond Acceptor: 1; (4)Rotatable Bond Count: 2; (5)Tautomer Count: 17; (6)Exact Mass: 170.051384; (7)MonoIsotopic Mass: 170.051384; (8)Topological Polar Surface Area: 73.2; (9)Heavy Atom Count: 11; (10)Formal Charge: 0; (11)Complexity: 223; (12)Isotope Atom Count: 0; (13)Defined Atom StereoCenter Count: 0; (14)Undefined Atom Stereo Center Count: 0; (15)Defined Bond Stereo Center Count: 0; (16)Undefined Bond Stereo Center Count: 0; (17)Covalently-Bonded Unit Count: 1; (18)Feature 3D Acceptor Count: 2; (19)Feature 3D Donor Count: 2; (20)Feature 3D Hydrophobe Count: 1; (21)Feature 3D Ring Count: 1; (22)Effective Rotor Count: 2; (23)Conformer Sampling RMSD: 0.4; (24)CID Conformer Count: 9.

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 165 mg/kg/2W-I (165 mg/kg) LIVER: "HEPATITIS (HEPATOCELLULAR NECROSIS), DIFFUSE" Drug Intelligence and Clinical Pharmacy. Vol. 19, Pg. 669, 1985.
child TDLo oral 900 mg/kg/60D- (900 mg/kg) LIVER: "HEPATITIS (HEPATOCELLULAR NECROSIS), DIFFUSE"

LIVER: "JAUNDICE, OTHER OR UNCLASSIFIED"		 Annals of Internal Medicine. Vol. 82, Pg. 228, 1975.
child TDLo oral 1785 mg/kg/17W (1785 mg/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 42857 μg/kg/10 (42.857 mg/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 116 mg/kg/11W- (116 mg/kg) LIVER: OTHER CHANGES Archives of Internal Medicine. Vol. 135, Pg. 319, 1975.
man TDLo oral 257 mg/kg (257 mg/kg) PERIPHERAL NERVE AND SENSATION: FLACCID PARALYSIS WITHOUT ANESTHESIA (USUALLY NEUROMUSCULAR BLOCKAGE) Postgraduate Medical Journal. Vol. 73, Pg. 445, 1997.
mouse LDLo unreported 750 μg/kg (0.75 mg/kg)   Drugs in Japan Vol. 6, Pg. 732, 1982.
rat LD50 oral 1250 mg/kg (1250 mg/kg)   Nature. Vol. 157, Pg. 659, 1946.
rat LDLo intraperitoneal 400 mg/kg (400 mg/kg)   Journal of Pharmacology and Experimental Therapeutics. Vol. 97, Pg. 478, 1949.
rat LDLo unreported 750 μg/kg (0.75 mg/kg)   Drugs in Japan Vol. 6, Pg. 732, 1982.
women LDLo oral 84 mg/kg/2W-I (84 mg/kg) LIVER: "HEPATITIS (HEPATOCELLULAR NECROSIS), DIFFUSE" Archives of Internal Medicine. Vol. 142, Pg. 838, 1982.
women LDLo oral 480 mg/kg/9W-I (480 mg/kg) VASCULAR: OTHER CHANGES

BLOOD: AGRANULOCYTOSIS		 Southern Medical Journal. Vol. 75, Pg. 1297, 1982.
women LDLo unreported 6 mg/kg (6 mg/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 693 mg/kg/11W- (693 mg/kg) LIVER: "HEPATITIS, FIBROUS (CIRRHOSIS, POST-NECROTIC SCARRING)"

LIVER: "JAUNDICE, OTHER OR UNCLASSIFIED"		 Southern Medical Journal. Vol. 87, Pg. 943, 1994.
women TDLo oral 900 mg/kg/21W- (900 mg/kg) LIVER: OTHER CHANGES Archives of Internal Medicine. Vol. 140, Pg. 1184, 1980.