1-(diphenylphosphoroso)-N-[3-(morpholin-4-yl)propyl]methanethioamide

• ChemBase ID: 80915
• Molecular Formular: C20H25N2O2PS
• Molecular Mass: 388.463461
• Monoisotopic Mass: 388.13743568
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(=S)NCCCN1CCOCC1
• Canonical SMILES: S=C(P(=O)(c1ccccc1)c1ccccc1)NCCCN1CCOCC1
• InChI: InChI=1S/C20H25N2O2PS/c23-25(18-8-3-1-4-9-18,19-10-5-2-6-11-19)20(26)21-12-7-13-22-14-16-24-17-15-22/h1-6,8-11H,7,12-17H2,(H,21,26)
• InChIKey: RCVQXMZDYFFIIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(diphenylphosphoroso)-N-[3-(morpholin-4-yl)propyl]methanethioamide
• IUPAC Traditional name: 1-(diphenylphosphoroso)-N-[3-(morpholin-4-yl)propyl]methanethioamide
• Synonyms: N-(3-morpholinopropyl)oxo(diphenyl)phosphoranecarbothioamide

Database IDs

• MDL Number: MFCD00119032
• PubChem SID: 162068034
• PubChem CID: 2776743

CALCULATED PROPERTIES

• Acid pKa: 10.764215
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.597969
• LogD (pH = 7.4): 3.2057512
• Log P: 3.2232
• Molar Refractivity: 111.4807 cm^3
• Polarizability: 44.15256 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true