N-(2,6-dibromo-3-chloro-4-methylphenyl)-1-(diphenylphosphoroso)methanethioamide

• ChemBase编号: 83263
• 分子式: C20H15Br2ClNOPS
• 平均质量: 543.638961
• 单一同位素质量: 540.86672342
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(=S)Nc1c(c(c(cc1Br)C)Cl)Br
• Canonical SMILES: Brc1cc(C)c(c(c1NC(=S)P(=O)(c1ccccc1)c1ccccc1)Br)Cl
• InChI: InChI=1S/C20H15Br2ClNOPS/c1-13-12-16(21)19(17(22)18(13)23)24-20(27)26(25,14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-12H,1H3,(H,24,27)
• InChIKey: MDCAYBGRIDOQJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,6-dibromo-3-chloro-4-methylphenyl)-1-(diphenylphosphoroso)methanethioamide
• IUPAC传统名: N-(2,6-dibromo-3-chloro-4-methylphenyl)-1-(diphenylphosphoroso)methanethioamide
• 别名: N-(2,6-dibromo-3-chloro-4-methylphenyl)oxo(diphenyl)phosphoranecarbothioamide

登记号

• MDL号: MFCD00239070
• PubChem SID: 162070382
• PubChem CID: 2779961

理论计算性质

• Acid pKa: 5.074588
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 7.7248006
• LogD (pH = 7.4): 6.718767
• Log P: 8.2617
• 摩尔折射率: 126.1717 cm^3
• 极化性: 48.520466 Å^3
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false