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

• ChemBase ID: 80909
• Molecular Formular: C17H20NO2PS
• Molecular Mass: 333.384961
• Monoisotopic Mass: 333.09523652
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(=S)NCCCOC
• Canonical SMILES: COCCCNC(=S)P(=O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C17H20NO2PS/c1-20-14-8-13-18-17(22)21(19,15-9-4-2-5-10-15)16-11-6-3-7-12-16/h2-7,9-12H,8,13-14H2,1H3,(H,18,22)
• InChIKey: KTJDSWROXJUZPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(diphenylphosphoroso)-N-(3-methoxypropyl)methanethioamide
• IUPAC Traditional name: 1-(diphenylphosphoroso)-N-(3-methoxypropyl)methanethioamide
• Synonyms: N-(3-methoxypropyl)(oxo)diphenylphosphoranecarbothioamide

Database IDs

• MDL Number: MFCD00119003
• PubChem SID: 162068028
• PubChem CID: 2776735

CALCULATED PROPERTIES

• Acid pKa: 10.763289
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.421884
• LogD (pH = 7.4): 3.4217117
• Log P: 3.4219
• Molar Refractivity: 95.4306 cm^3
• Polarizability: 37.828976 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true