1-(diphenylphosphoroso)-N-phenylmethanethioamide

• ChemBase编号: 80826
• 分子式: C19H16NOPS
• 平均质量: 337.375201
• 单一同位素质量: 337.06902177
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(=S)Nc1ccccc1
• Canonical SMILES: S=C(P(=O)(c1ccccc1)c1ccccc1)Nc1ccccc1
• InChI: InChI=1S/C19H16NOPS/c21-22(17-12-6-2-7-13-17,18-14-8-3-9-15-18)19(23)20-16-10-4-1-5-11-16/h1-15H,(H,20,23)
• InChIKey: PTBBDBGVLQMQBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diphenylphosphoroso)-N-phenylmethanethioamide
• IUPAC传统名: 1-(diphenylphosphoroso)-N-phenylmethanethioamide
• 别名: N-triphenyloxophosphoranecarbothioamide

登记号

• MDL号: MFCD00118228
• PubChem SID: 162067945
• PubChem CID: 2776636

理论计算性质

• Acid pKa: 5.40955
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 5.356973
• LogD (pH = 7.4): 4.223485
• Log P: 5.6929
• 摩尔折射率: 101.0801 cm^3
• 极化性: 39.40762 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