N-{[(2-chlorophenyl)carbamothioyl]amino}-2-(4,5-dichloro-1H-imidazol-1-yl)acetamide

• ChemBase编号: 82528
• 分子式: C12H10Cl3N5OS
• 平均质量: 378.6647
• 单一同位素质量: 376.96716401
• SMILES: n1(c(c(Cl)nc1)Cl)CC(=O)NNC(=S)Nc1c(cccc1)Cl
• Canonical SMILES: S=C(Nc1ccccc1Cl)NNC(=O)Cn1cnc(c1Cl)Cl
• InChI: InChI=1S/C12H10Cl3N5OS/c13-7-3-1-2-4-8(7)17-12(22)19-18-9(21)5-20-6-16-10(14)11(20)15/h1-4,6H,5H2,(H,18,21)(H2,17,19,22)
• InChIKey: YYGANAFOOCBHIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2-chlorophenyl)carbamothioyl]amino}-2-(4,5-dichloro-1H-imidazol-1-yl)acetamide
• IUPAC传统名: N-{[(2-chlorophenyl)carbamothioyl]amino}-2-(4,5-dichloroimidazol-1-yl)acetamide
• 别名: N1-(2-chlorophenyl)-2-[2-(4,5-dichloro-1H-imidazol-1-yl)acetyl]hydrazine-1-carbothioamide

登记号

• MDL号: MFCD00105484
• PubChem SID: 162069647
• PubChem CID: 2778698

理论计算性质

• Acid pKa: 7.609404
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.7004216
• LogD (pH = 7.4): 2.5041137
• Log P: 2.7049336
• 摩尔折射率: 93.2817 cm^3
• 极化性: 35.062958 Å^3
• 极化表面积: 70.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true