1-(diphenylphosphoroso)-N-(3-iodophenyl)methanethioamide

• ChemBase编号: 83259
• 分子式: C19H15INOPS
• 平均质量: 463.271731
• 单一同位素质量: 462.96566974
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(=S)Nc1cc(ccc1)I
• Canonical SMILES: Ic1cccc(c1)NC(=S)P(=O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C19H15INOPS/c20-15-8-7-9-16(14-15)21-19(24)23(22,17-10-3-1-4-11-17)18-12-5-2-6-13-18/h1-14H,(H,21,24)
• InChIKey: NZBYJHANHRLFBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diphenylphosphoroso)-N-(3-iodophenyl)methanethioamide
• IUPAC传统名: 1-(diphenylphosphoroso)-N-(3-iodophenyl)methanethioamide
• 别名: N-(3-iodophenyl)oxo(diphenyl)phosphoranecarbothioamide

登记号

• MDL号: MFCD00239068
• PubChem SID: 162070378
• PubChem CID: 2779953

理论计算性质

• Acid pKa: 5.243398
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 6.2539506
• LogD (pH = 7.4): 5.1722255
• Log P: 6.6835
• 摩尔折射率: 114.4426 cm^3
• 极化性: 44.281994 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