6-chloro-N-[(methylcarbamothioyl)amino]pyridine-3-carboxamide

• ChemBase编号: 86820
• 分子式: C8H9ClN4OS
• 平均质量: 244.70126
• 单一同位素质量: 244.01855961
• SMILES: n1cc(ccc1Cl)C(=O)NNC(=S)NC
• Canonical SMILES: CNC(=S)NNC(=O)c1ccc(nc1)Cl
• InChI: InChI=1S/C8H9ClN4OS/c1-10-8(15)13-12-7(14)5-2-3-6(9)11-4-5/h2-4H,1H3,(H,12,14)(H2,10,13,15)
• InChIKey: OMAVPADQOQULCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N-[(methylcarbamothioyl)amino]pyridine-3-carboxamide
• IUPAC传统名: 6-chloro-N-[(methylcarbamothioyl)amino]pyridine-3-carboxamide
• 别名: N1-methyl-2-[(6-chloro-3-pyridyl)carbonyl]hydrazine-1-carbothioamide

登记号

• MDL号: MFCD00833268
• PubChem SID: 162073936
• PubChem CID: 2800377

理论计算性质

• Acid pKa: 12.678626
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 0.6209856
• LogD (pH = 7.4): 0.62098414
• Log P: 0.6209863
• 摩尔折射率: 63.2758 cm^3
• 极化性: 23.643711 Å^3
• 极化表面积: 66.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true