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

• ChemBase编号: 95530
• 分子式: C19H14F2NOPS
• 平均质量: 373.3561274
• 单一同位素质量: 373.05017814
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(=S)Nc1ccc(cc1F)F
• Canonical SMILES: Fc1ccc(c(c1)F)NC(=S)P(=O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C19H14F2NOPS/c20-14-11-12-18(17(21)13-14)22-19(25)24(23,15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-13H,(H,22,25)
• InChIKey: FOODBRCAIGWFHF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00119022
• PubChem SID: 162082179
• PubChem CID: 2779924

理论计算性质

• Acid pKa: 5.168417
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 5.4960303
• LogD (pH = 7.4): 4.4453444
• Log P: 5.9719
• 摩尔折射率: 101.5129 cm^3
• 极化性: 38.65209 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