1-(diphenylphosphoroso)-N-propylmethanethioamide

• ChemBase ID: 80825
• Molecular Formular: C16H18NOPS
• Molecular Mass: 303.358981
• Monoisotopic Mass: 303.08467183
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(=S)NCCC
• Canonical SMILES: CCCNC(=S)P(=O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C16H18NOPS/c1-2-13-17-16(20)19(18,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3,(H,17,20)
• InChIKey: IGRLBXRICZDIPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(diphenylphosphoroso)-N-propylmethanethioamide
• IUPAC Traditional name: 1-(diphenylphosphoroso)-N-propylmethanethioamide
• Synonyms: oxo(diphenyl)-N-propylphosphoranecarbothioamide

Database IDs

• MDL Number: MFCD00118227
• PubChem SID: 162067944
• PubChem CID: 2776635

CALCULATED PROPERTIES

• Acid pKa: 10.76563
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.345684
• LogD (pH = 7.4): 4.345513
• Log P: 4.3457
• Molar Refractivity: 88.7943 cm^3
• Polarizability: 35.31764 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true