3-[(2-bromo-1-phenylethylidene)amino]-1-(2-chlorophenyl)-3-methylthiourea

• ChemBase编号: 83892
• 分子式: C16H15BrClN3S
• 平均质量: 396.7324
• 单一同位素质量: 394.98585818
• SMILES: N(=C(\c1ccccc1)/CBr)/N(C(=S)Nc1c(cccc1)Cl)C
• Canonical SMILES: BrC/C(=N\N(C(=S)Nc1ccccc1Cl)C)/c1ccccc1
• InChI: InChI=1S/C16H15BrClN3S/c1-21(16(22)19-14-10-6-5-9-13(14)18)20-15(11-17)12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H,19,22)
• InChIKey: VCMHHAMBFJAJST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-bromo-1-phenylethylidene)amino]-1-(2-chlorophenyl)-3-methylthiourea
• IUPAC传统名: 3-[(2-bromo-1-phenylethylidene)amino]-1-(2-chlorophenyl)-3-methylthiourea
• 别名: N1-(2-chlorophenyl)-2-(2-bromo-1-phenylethylidene)-1-methylhydrazine-1-carbothioamide

登记号

• MDL号: MFCD00099162
• PubChem SID: 162071009
• PubChem CID: 5932267

理论计算性质

• Acid pKa: 9.211049
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 5.3021398
• LogD (pH = 7.4): 5.295909
• Log P: 5.3022337
• 摩尔折射率: 101.9447 cm^3
• 极化性: 38.19702 Å^3
• 极化表面积: 27.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false