6-chloro-N-({[3-(trifluoromethyl)phenyl]carbamothioyl}amino)pyridine-3-carboxamide

• ChemBase编号: 96711
• 分子式: C14H10ClF3N4OS
• 平均质量: 374.7686096
• 单一同位素质量: 374.0215943
• SMILES: n1cc(ccc1Cl)C(=O)NNC(=S)Nc1cc(ccc1)C(F)(F)F
• Canonical SMILES: S=C(Nc1cccc(c1)C(F)(F)F)NNC(=O)c1ccc(nc1)Cl
• InChI: InChI=1S/C14H10ClF3N4OS/c15-11-5-4-8(7-19-11)12(23)21-22-13(24)20-10-3-1-2-9(6-10)14(16,17)18/h1-7H,(H,21,23)(H2,20,22,24)
• InChIKey: JUADEFBKMCJLCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N-({[3-(trifluoromethyl)phenyl]carbamothioyl}amino)pyridine-3-carboxamide
• IUPAC传统名: 6-chloro-N-({[3-(trifluoromethyl)phenyl]carbamothioyl}amino)pyridine-3-carboxamide
• 别名: N1-[3-(trifluoromethyl)phenyl]-2-[(6-chloro-3-pyridyl)carbonyl]hydrazine-1-carbothioamide

登记号

• MDL号: MFCD00833106
• PubChem SID: 162083360
• PubChem CID: 2781955

理论计算性质

• Acid pKa: 7.9267883
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.514861
• LogD (pH = 7.4): 3.409745
• Log P: 3.5164032
• 摩尔折射率: 90.8079 cm^3
• 极化性: 32.5336 Å^3
• 极化表面积: 66.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true