1-[({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)methanimidoyl]guanidine

• ChemBase编号: 4913
• 分子式: C10H11F3N4S
• 平均质量: 276.2813496
• 单一同位素质量: 276.06565203
• SMILES: N=C(N)NC(=N)SCc1cc(ccc1)C(F)(F)F
• Canonical SMILES: NC(=N)NC(=N)SCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C10H11F3N4S/c11-10(12,13)7-3-1-2-6(4-7)5-18-9(16)17-8(14)15/h1-4H,5H2,(H5,14,15,16,17)
• InChIKey: DWJNPCRXBNWCJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)methanimidoyl]guanidine
• IUPAC传统名: 1-[({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)methanimidoyl]guanidine
• 别名: 1-{[N-(1-IMINO-GUANIDINO-METHYL)]SULFANYLMETHYL}-3-TRIFLUOROMETHYL-BENZENE

登记号

• PubChem SID: 99443733; 160968345
• PubChem CID: 9543472

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -1.6600256
• LogD (pH = 7.4): 0.06584505
• Log P: 2.6908283
• 摩尔折射率: 86.3294 cm^3
• 极化性: 23.831533 Å^3
• 极化表面积: 85.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.94
• LOG S: -4.09
• 溶解度: 2.26e-02 g/l

详细说明

DrugBank - DB07262

Drug information: experimental