(E)-N'-{14-[(E)-N'-[amino(methylsulfanyl)methylidene]amino]tetradecyl}(methylsulfanyl)methanimidamide

• ChemBase编号: 2688
• 分子式: C18H38N4S2
• 平均质量: 374.65112
• 单一同位素质量: 374.25378924
• SMILES: CS/C(=N/CCCCCCCCCCCCCC/N=C(\N)/SC)/N
• Canonical SMILES: CS/C(=N/CCCCCCCCCCCCCC/N=C(/SC)\N)/N
• InChI: InChI=1S/C18H38N4S2/c1-23-17(19)21-15-13-11-9-7-5-3-4-6-8-10-12-14-16-22-18(20)24-2/h3-16H2,1-2H3,(H2,19,21)(H2,20,22)
• InChIKey: IOKDMHHZKWLWKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (E)-N'-{14-[(E)-N'-[amino(methylsulfanyl)methylidene]amino]tetradecyl}(methylsulfanyl)methanimidamide
• IUPAC传统名: (E)-N'-{14-[(E)-N'-[amino(methylsulfanyl)methylidene]amino]tetradecyl}methylsulfanylmethanimidamide
• 别名: N1,N14-Bis((S-Methyl)Isothioureido)Tetradecane

登记号

• PubChem SID: 46505712; 160966137
• PubChem CID: 11740154

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.313316
• LogD (pH = 7.4): 2.1565144
• Log P: 6.125757
• 摩尔折射率: 112.4732 cm^3
• 极化性: 43.785744 Å^3
• 极化表面积: 76.76 Å^2
• 可自由旋转的化学键: 17
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 4.85
• LOG S: -6.09
• 溶解度: 3.07e-04 g/l

详细说明

DrugBank - DB02979

Drug information: experimental