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2-Thiouracil

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Name

2-Thiouracil

EINECS 205-508-8
CAS No. 141-90-2 Density 1.46 g/cm3
PSA 80.74000 LogP 0.43250
Solubility 0.5 g/L in water Melting Point >300 °C(lit.)
Formula C4H4N2OS Boiling Point 337.2 °C at 760 mmHg
Molecular Weight 128.155 Flash Point 157.7 °C
Transport Information N/A Appearance white to cream fine crystalline powder
Safety 36/37-53-45 Risk Codes 40-45-20/21/22
Molecular Structure Molecular Structure of 141-90-2 (2-Thiouracil) Hazard Symbols HarmfulXn,ToxicT
Synonyms

Uracil,2-thio- (8CI);2-Mercapto-4-hydroxypyrimidine;2-Mercapto-4-pyrimidinol;2-Mercapto-4-pyrimidinone;4-Hydroxy-2-mercaptopyrimidine;4-Hydroxy-2-pyrimidinethiol;6-Hydroxy-2-mercaptopyrimidine;Antagothyroil;Deracil;NSC 19473;NSC 290412;NSC 290413;NSC 290414;Nobilen;Thiouracil;

Article Data 36

2-Thiouracil Consensus Reports

IARC Cancer Review: Group 3 IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 7 ,1987,p. 56.(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. 85.(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. EPA Genetic Toxicology Program.

2-Thiouracil Standards and Recommendations

PURITY: 97.0% min

2-Thiouracil Specification

The Thiouracil, also known as 2-Mercapto-4-hydroxypyrimidine, is an organic compound with the formula C4H4N2OS. It belongs to the product categories of Pyrimidine; Fine Chemical & intermediates; Pyridines, Pyrimidines, Purines and Pteredines; Heterocyclic Compounds; Nucleic Acids. Its EINECS registry number is 205-508-8. With the CAS registry number 141-90-2, its IUPAC name is 2-thioxo-1H-pyrimidin-4-one.

Physical properties of Thiouracil: (1)ACD/LogP: -0.28; (2)ACD/LogD (pH 5.5): -0.28; (3)ACD/LogD (pH 7.4): -0.38; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 16.72; (7)ACD/KOC (pH 7.4): 13.35; (8)#H bond acceptors: 3; (9)#H bond donors: 2; (10)Index of Refraction: 1.677; (11)Molar Refractivity: 32.95 cm3; (12)Molar Volume: 87.4 cm3; (13)Surface Tension: 73.9 dyne/cm; (14)Density: 1.46 g/cm3; (15)Flash Point: 157.7 °C; (16)Enthalpy of Vaporization: 60.34 kJ/mol; (17)Boiling Point: 337.2 °C at 760 mmHg; (18)Vapour Pressure: 5.45E-05 mmHg at 25°C.

Uses of Thiouracil: it can be used to produce 2-methylsulfanyl-3H-pyrimidin-4-one at ambient temperature. This reaction will need reagent KOH and solvent methanol with reaction time of 10 min.

Thiouracil can be used to produce 2-methylsulfanyl-3H-pyrimidin-4-one at ambient temperature

When you are using this chemical, please be cautious about it as the following:
This chemical may cause damage to health. It is harmful by inhalation, in contact with skin and if swallowed. In addition, it may cause cancer. 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: C1=CNC(=S)NC1=O
(2)InChI: InChI=1S/C4H4N2OS/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)
(3)InChIKey: ZEMGGZBWXRYJHK-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 2850mg/kg (2850mg/kg)   Pharmaceutical Chemistry Journal Vol. 30, Pg. 320, 1996.
rat LDLo intraperitoneal 1500mg/kg (1500mg/kg)   Journal of Pharmacology and Experimental Therapeutics. Vol. 97, Pg. 478, 1949.
women LDLo unreported 276mg/kg/36D- (276mg/kg) LUNGS, THORAX, OR RESPIRATION: "FIBROSIS, FOCAL (PNEUMOCONIOSIS)"

BLOOD: GRANULOCYTOPENIA
JAMA, Journal of the American Medical Association. Vol. 130, Pg. 315, 1946.
women LDLo unreported 420mg/kg/5W-I (420mg/kg) BLOOD: AGRANULOCYTOSIS JAMA, Journal of the American Medical Association. Vol. 130, Pg. 315, 1946.

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