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| CAS No.: | 1004-40-6 |
|---|---|
| Name: | 6-Aminothiouracil |
| Article Data: | 40 |
| Molecular Structure: | |
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| Formula: | C4H5N3OS |
| Molecular Weight: | 143.169 |
| Synonyms: | Uracil,6-amino-2-thio- (6CI,7CI,8CI);2-Mercapto-4-amino-6-hydroxypyrimidine;2-Mercapto-6-aminouracil;2-Thio-4-amino-6-hydroxypyrimidine;2-Thio-6-aminouracil;4-Amino-2-thiouracil;4-Amino-6-hydroxy-2-mercaptopyrimidine;4-Amino-6-hydroxy-2-sulfanylpyrimidine;4-Amino-6-hydroxy-2-thiopyrimidine;4-Hydroxy-6-amino-2-mercaptopyrimidine;6-Amino-2,3-dihydro-2-thioxo-4(1H)-pyrimidinone;6-Amino-2-mercapto-4(3H)-pyrimidinone;6-Amino-2-mercapto-4-pyrimidinol;6-Amino-2-sulfanyl-4(3H)-pyrimidinone;6-Amino-2-thiouracil;6-Amino-4-hydroxy-2-mercaptopyrimidine;6-Amino-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidine;6-Aminothiouracil;NSC 1587;NSC 202018;NSC 321193;NSC 321194; |
| EINECS: | 213-722-8 |
| Density: | 1.56 g/cm3 |
| Melting Point: | >300 °C |
| Boiling Point: | 454.7 °C at 760 mmHg |
| Flash Point: | 228.8 °C |
| Solubility: | 256.3mg/L(25 oC) |
| Appearance: | White Solid |
| Hazard Symbols: |
 Xi
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| PSA: | 110.83000 |
| LogP: | 0.63430 |
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Consensus Reports
Specification
The 6-Aminothiouracil, with the CAS registry number 1004-40-6, is also known as 4-Amino-2-thiouracil. It belongs to the product categories of Pyridines, Pyrimidines, Purines and Pteredines; Amines; Pyrazines, Pyrimidines & Pyridazines; Imidazoles & Benzimidazoles; Chemical Amines; Bases & Related Reagents; Heterocycles; Nucleotides; Sulfur & Selenium Compounds; Imidazoles & Benzimidazoles. Its EINECS number is 213-722-8. This chemical's molecular formula is C4H5N3OS and molecular weight is 143.17. What's more, its systematic name is 6-Amino-2-thioxo-2,3-dihydro-4(1H)-pyrimidinone.
Physical properties of 6-Aminothiouracil are: (1)ACD/LogP: -0.95±0.75; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.95; (4)ACD/LogD (pH 7.4): -1.10; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 7.20; (8)ACD/KOC (pH 7.4): 5.17; (9)#H bond acceptors: 4; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 99.24 Å2; (13)Index of Refraction: 1.728; (14)Molar Refractivity: 36.4±0.4 cm3; (15)Molar Volume: 91.3±5.0 cm3; (16)Polarizability: 14.4±0.5×10-24cm3; (17)Surface Tension: 91.7±5.0 dyne/cm; (18)Density: 1.6±0.1 g/cm3.
You can still convert the following datas into molecular structure:
(1)SMILES: c1c([nH]c(=S)[nH]c1=O)N
(2)Std. InChI: InChI=1S/C4H5N3OS/c5-2-1-3(8)7-4(9)6-2/h1H,(H4,5,6,7,8,9)
(3)Std. InChIKey: YFYYRKDBDBILSD-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 370mg/kg (370mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 31, Pg. 1713, 1981. | |
| mouse | LD50 | oral | 2150mg/kg (2150mg/kg) | Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 44, Pg. 56, 1955. |