(Z)-({[2-(4-methylpiperazin-1-yl)phenyl]methyl}imino)thiourea

• ChemBase编号: 4595
• 分子式: C13H19N5S
• 平均质量: 277.38846
• 单一同位素质量: 277.13611663
• SMILES: c1cc(c(cc1)C/N=N\C(=S)N)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1ccccc1C/N=N\C(=S)N
• InChI: InChI=1S/C13H19N5S/c1-17-6-8-18(9-7-17)12-5-3-2-4-11(12)10-15-16-13(14)19/h2-5H,6-10H2,1H3,(H2,14,19)/b16-15-
• InChIKey: KAASZVAHBVMHCO-NXVVXOECSA-N

名称和登记号

名称

• IUPAC标准名: (Z)-({[2-(4-methylpiperazin-1-yl)phenyl]methyl}imino)thiourea
• IUPAC传统名: (Z)-{[2-(4-methylpiperazin-1-yl)phenyl]methyl}iminothiourea
• 别名: (Z)-2-[2-(4-methylpiperazin-1-yl)benzyl]diazenecarbothioamide

登记号

• PubChem SID: 99443412; 160968027
• PubChem CID: 42608445

理论计算性质

JChem

• Acid pKa: 11.824799
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.50140077
• LogD (pH = 7.4): 1.2215815
• Log P: 1.7442329
• 摩尔折射率: 83.0215 cm^3
• 极化性: 31.442791 Å^3
• 极化表面积: 57.22 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: 2.44
• LOG S: -3.37
• 溶解度: 1.18e-01 g/l

详细说明

DrugBank - DB06941

Drug information: experimental