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. |
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