1-(diphenylphosphoroso)-N-(prop-2-en-1-yl)methanethioamide

• ChemBase ID: 80828
• Molecular Formular: C16H16NOPS
• Molecular Mass: 301.343101
• Monoisotopic Mass: 301.06902177
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(=S)NCC=C
• Canonical SMILES: C=CCNC(=S)P(=O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C16H16NOPS/c1-2-13-17-16(20)19(18,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h2-12H,1,13H2,(H,17,20)
• InChIKey: ZKVSXNBFUVMSNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(diphenylphosphoroso)-N-(prop-2-en-1-yl)methanethioamide
• IUPAC Traditional name: 1-(diphenylphosphoroso)-N-(prop-2-en-1-yl)methanethioamide
• Synonyms: N-allyloxo(diphenyl)phosphoranecarbothioamide

Database IDs

• MDL Number: MFCD00118230
• PubChem SID: 162067947
• PubChem CID: 1623599

CALCULATED PROPERTIES

• Acid pKa: 10.657208
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.275181
• LogD (pH = 7.4): 4.2749605
• Log P: 4.2752
• Molar Refractivity: 88.6844 cm^3
• Polarizability: 35.08296 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true