[(2-{4-[2-(carbamimidoylsulfanyl)ethyl]phenyl}ethyl)sulfanyl]methanimidamide

• ChemBase编号: 1901
• 分子式: C12H18N4S2
• 平均质量: 282.42812
• 单一同位素质量: 282.0972886
• SMILES: C(Cc1ccc(cc1)CCSC(=N)N)SC(=N)N
• Canonical SMILES: NC(=N)SCCc1ccc(cc1)CCSC(=N)N
• InChI: InChI=1S/C12H18N4S2/c13-11(14)17-7-5-9-1-2-10(4-3-9)6-8-18-12(15)16/h1-4H,5-8H2,(H3,13,14)(H3,15,16)
• InChIKey: FZWGDUUJDZCYJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-{4-[2-(carbamimidoylsulfanyl)ethyl]phenyl}ethyl)sulfanyl]methanimidamide
• IUPAC传统名: (2-{4-[2-(carbamimidoylsulfanyl)ethyl]phenyl}ethyl)sulfanylmethanimidamide
• 别名: S,S'-(1,4-Phenylene-Bis(1,2-Ethanediyl))Bis-Isothiourea

登记号

• PubChem SID: 160965356; 46504749
• PubChem CID: 1337

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -2.1566784
• LogD (pH = 7.4): -2.0226214
• Log P: 2.6723878
• 摩尔折射率: 102.7342 cm^3
• 极化性: 31.116861 Å^3
• 极化表面积: 99.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.33
• LOG S: -4.14
• 溶解度: 2.03e-02 g/l

详细说明

DrugBank - DB02141

Drug information: experimental