{N-[(3,5-dichlorophenyl)(trimethylazaniumyl)methylidene]-N'-(2-fluorophenyl)carbamimidoyl}sulfanide

• ChemBase编号: 95950
• 分子式: C17H16Cl2FN3S
• 平均质量: 384.2984432
• 单一同位素质量: 383.04260211
• SMILES: N(=C(\c1cc(cc(c1)Cl)Cl)/[N+](C)(C)C)/C(=N/c1c(cccc1)F)/[S-]
• Canonical SMILES: Clc1cc(Cl)cc(c1)/C(=N/C(=N/c1ccccc1F)/[S-])/[N+](C)(C)C
• InChI: InChI=1S/C17H16Cl2FN3S/c1-23(2,3)16(11-8-12(18)10-13(19)9-11)22-17(24)21-15-7-5-4-6-14(15)20/h4-10H,1-3H3
• InChIKey: ABSLRZYIDQTGOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {N-[(3,5-dichlorophenyl)(trimethylazaniumyl)methylidene]-N'-(2-fluorophenyl)carbamimidoyl}sulfanide
• IUPAC传统名: {N-[(3,5-dichlorophenyl)(trimethylaminio)methylidene]-N'-(2-fluorophenyl)carbamimidoyl}sulfanide
• 别名: ((3,5-dichlorophenyl){[[(2-fluorophenyl)imino](sulphido)methyl]imino}methyl)(trimethyl)ammonium

登记号

• MDL号: MFCD01566587
• PubChem SID: 162082599
• PubChem CID: 5709291

理论计算性质

• Acid pKa: 5.5358014
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.499999
• LogD (pH = 7.4): 4.8129935
• Log P: 1.7618673
• 摩尔折射率: 115.4465 cm^3
• 极化性: 38.768482 Å^3
• 极化表面积: 24.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true