N-(2-bromo-4,6-difluorophenyl)-1-(diphenylphosphoroso)methanethioamide

• ChemBase编号: 95971
• 分子式: C19H13BrF2NOPS
• 平均质量: 452.2521874
• 单一同位素质量: 450.96069011
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(=S)Nc1c(cc(cc1F)F)Br
• Canonical SMILES: Fc1cc(F)c(c(c1)Br)NC(=S)P(=O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C19H13BrF2NOPS/c20-16-11-13(21)12-17(22)18(16)23-19(26)25(24,14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-12H,(H,23,26)
• InChIKey: IYOXVOVLRPXEFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-bromo-4,6-difluorophenyl)-1-(diphenylphosphoroso)methanethioamide
• IUPAC传统名: N-(2-bromo-4,6-difluorophenyl)-1-(diphenylphosphoroso)methanethioamide
• 别名: N-(2-bromo-4,6-difluorophenyl)oxo(diphenyl)phosphoranecarbothioamide

登记号

• MDL号: MFCD00239078
• PubChem SID: 162082620
• PubChem CID: 2780738

理论计算性质

• Acid pKa: 5.0507326
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 6.2108026
• LogD (pH = 7.4): 5.217047
• Log P: 6.7637
• 摩尔折射率: 109.1357 cm^3
• 极化性: 41.452595 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