3-[(1-bromo-3,3-dimethylbutan-2-ylidene)amino]-1-(2-chlorophenyl)-3-methylthiourea

• ChemBase编号: 83893
• 分子式: C14H19BrClN3S
• 平均质量: 376.74276
• 单一同位素质量: 375.0171583
• SMILES: N(=C(\C(C)(C)C)/CBr)/N(C(=S)Nc1c(cccc1)Cl)C
• Canonical SMILES: BrC/C(=N\N(C(=S)Nc1ccccc1Cl)C)/C(C)(C)C
• InChI: InChI=1S/C14H19BrClN3S/c1-14(2,3)12(9-15)18-19(4)13(20)17-11-8-6-5-7-10(11)16/h5-8H,9H2,1-4H3,(H,17,20)
• InChIKey: QGYBVGPIIUISGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-bromo-3,3-dimethylbutan-2-ylidene)amino]-1-(2-chlorophenyl)-3-methylthiourea
• IUPAC传统名: 3-[(1-bromo-3,3-dimethylbutan-2-ylidene)amino]-1-(2-chlorophenyl)-3-methylthiourea
• 别名: N1-(2-chlorophenyl)-2-[1-(bromomethyl)-2,2-dimethylpropylidene]-1-methylhydrazine-1-carbothioamide

登记号

• PubChem SID: 162104461
• PubChem CID: 9582313

理论计算性质

• Acid pKa: 9.211241
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 5.677066
• LogD (pH = 7.4): 5.6708345
• Log P: 5.677157
• 摩尔折射率: 95.3811 cm^3
• 极化性: 36.008476 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