3-{[2-bromo-1-(4-bromophenyl)ethylidene]amino}-1-(4-fluorophenyl)-3-methylthiourea

• ChemBase编号: 96345
• 分子式: C16H14Br2FN3S
• 平均质量: 459.1738632
• 单一同位素质量: 456.92592068
• SMILES: N(=C(\c1ccc(cc1)Br)/CBr)/N(C(=S)Nc1ccc(cc1)F)C
• Canonical SMILES: BrC/C(=N\N(C(=S)Nc1ccc(cc1)F)C)/c1ccc(cc1)Br
• InChI: InChI=1S/C16H14Br2FN3S/c1-22(16(23)20-14-8-6-13(19)7-9-14)21-15(10-17)11-2-4-12(18)5-3-11/h2-9H,10H2,1H3,(H,20,23)
• InChIKey: CRVMGKAWRXYGBT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00663289
• PubChem SID: 162082994
• PubChem CID: 6386002

理论计算性质

• Acid pKa: 9.342001
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 5.609579
• LogD (pH = 7.4): 5.6049557
• Log P: 5.609644
• 摩尔折射率: 104.9791 cm^3
• 极化性: 38.90981 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