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

• ChemBase ID: 83266
• Molecular Formular: C22H22NOPS
• Molecular Mass: 379.454941
• Monoisotopic Mass: 379.11597196
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(=S)Nc1ccc(cc1)CCC
• Canonical SMILES: CCCc1ccc(cc1)NC(=S)P(=O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H22NOPS/c1-2-9-18-14-16-19(17-15-18)23-22(26)25(24,20-10-5-3-6-11-20)21-12-7-4-8-13-21/h3-8,10-17H,2,9H2,1H3,(H,23,26)
• InChIKey: PEANMVDNBIMUGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(diphenylphosphoroso)-N-(4-propylphenyl)methanethioamide
• IUPAC Traditional name: 1-(diphenylphosphoroso)-N-(4-propylphenyl)methanethioamide
• Synonyms: N-(4-propylphenyl)oxo(diphenyl)phosphoranecarbothioamide

Database IDs

• MDL Number: MFCD00239137
• PubChem SID: 162070385
• PubChem CID: 2779967

CALCULATED PROPERTIES

• Acid pKa: 5.418556
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 6.621464
• LogD (pH = 7.4): 5.485898
• Log P: 6.9527
• Molar Refractivity: 115.3233 cm^3
• Polarizability: 44.865604 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false