1-(diphenylphosphoroso)-N-(4-fluorophenyl)methanethioamide

• ChemBase编号: 95529
• 分子式: C19H15FNOPS
• 平均质量: 355.3656642
• 单一同位素质量: 355.05959996
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(=S)Nc1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)NC(=S)P(=O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C19H15FNOPS/c20-15-11-13-16(14-12-15)21-19(24)23(22,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14H,(H,21,24)
• InChIKey: AAZYFPHTCHOOIY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00118924
• PubChem SID: 162082178
• PubChem CID: 2779922

理论计算性质

• Acid pKa: 5.3495736
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 5.4642015
• LogD (pH = 7.4): 4.3465157
• Log P: 5.8324
• 摩尔折射率: 101.2965 cm^3
• 极化性: 39.001945 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