6-amino-1,2-dihydropyrimidine-2-thione

• ChemBase编号: 160227
• 分子式: C4H5N3S
• 平均质量: 127.1676
• 单一同位素质量: 127.02041818
• SMILES: [nH]1c(=S)nccc1N
• Canonical SMILES: Nc1ccnc(=S)[nH]1
• InChI: InChI=1S/C4H5N3S/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)
• InChIKey: DCPSTSVLRXOYGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-1,2-dihydropyrimidine-2-thione
• IUPAC传统名: 4-amino-3H-pyrimidine-2-thione
• 别名: 2-Thiocytosine; 6-Amino-2-pyrimidinethione; 4-Aminothio-2-pyrimidinone; 4-Amino-2-mercaptopyrimidine

登记号

• CAS号: 333-49-3
• PubChem SID: 162254362
• PubChem CID: 2724245

理论计算性质

• Acid pKa: 9.21085
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.28669134
• LogD (pH = 7.4): -0.2642688
• Log P: -0.2577362
• 摩尔折射率: 46.0057 cm^3
• 极化性: 13.578292 Å^3
• 极化表面积: 50.41 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMF; DMSO
• 外观: Pale Yellow to Light Orange Solid
• 熔点: 273-277°C (dec.)

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - A611930

This compound has been shown to inhibit iodothyronine 5’-deiodinase, the enzyme responsible for the 5’-deiodination of thyroxine in human liver cells.

参考文献

• Harbottle, R., et al.: Biochem. J., 217, 485 (1984)