1-(4-cyanophenyl)-3-[2-(2,6-dichlorophenyl)ethanimidoyl]thiourea

• ChemBase编号: 5590
• 分子式: C16H12Cl2N4S
• 平均质量: 363.26428
• 单一同位素质量: 362.01597276
• SMILES: c1(CC(=N)NC(=S)Nc2ccc(cc2)C#N)c(Cl)cccc1Cl
• Canonical SMILES: N#Cc1ccc(cc1)NC(=S)NC(=N)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C16H12Cl2N4S/c17-13-2-1-3-14(18)12(13)8-15(20)22-16(23)21-11-6-4-10(9-19)5-7-11/h1-7H,8H2,(H3,20,21,22,23)
• InChIKey: NWKJBFSBEAMDBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-cyanophenyl)-3-[2-(2,6-dichlorophenyl)ethanimidoyl]thiourea
• IUPAC传统名: 1-(4-cyanophenyl)-3-[2-(2,6-dichlorophenyl)ethanimidoyl]thiourea
• 别名: 1-(4-CYANO-PHENYL)-3-[2-(2,6-DICHLORO-PHENYL)-1-IMINO-ETHYL]-THIOUREA

登记号

• PubChem SID: 160969018; 99444432
• PubChem CID: 5496892

理论计算性质

JChem

• Acid pKa: 9.329272
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 4.291954
• LogD (pH = 7.4): 4.6547947
• Log P: 4.6670756
• 摩尔折射率: 109.6796 cm^3
• 极化性: 37.44734 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.41
• LOG S: -4.83
• 溶解度: 5.34e-03 g/l

详细说明

DrugBank - DB07961

Drug information: experimental