3-[(2-bromo-1-phenylethylidene)amino]-1-(4-fluorophenyl)-3-methylthiourea

• ChemBase编号: 96344
• 分子式: C16H15BrFN3S
• 平均质量: 380.2778032
• 单一同位素质量: 379.01540872
• SMILES: N(=C(\c1ccccc1)/CBr)/N(C(=S)Nc1ccc(cc1)F)C
• Canonical SMILES: BrC/C(=N\N(C(=S)Nc1ccc(cc1)F)C)/c1ccccc1
• InChI: InChI=1S/C16H15BrFN3S/c1-21(16(22)19-14-9-7-13(18)8-10-14)20-15(11-17)12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,19,22)
• InChIKey: DKAKQMOBZFZYFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-bromo-1-phenylethylidene)amino]-1-(4-fluorophenyl)-3-methylthiourea
• IUPAC传统名: 3-[(2-bromo-1-phenylethylidene)amino]-1-(4-fluorophenyl)-3-methylthiourea
• 别名: N1-(4-fluorophenyl)-2-(2-bromo-1-phenylethylidene)-1-methylhydrazine-1-carbothioamide

登记号

• MDL号: MFCD00663287
• PubChem SID: 162082993
• PubChem CID: 6374994

理论计算性质

• Acid pKa: 9.342001
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.8408184
• LogD (pH = 7.4): 4.836203
• Log P: 4.840891
• 摩尔折射率: 97.3563 cm^3
• 极化性: 35.998592 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: true