N-[3-(diethylamino)propyl]-1-(diphenylphosphoroso)methanethioamide

• ChemBase ID: 81023
• Molecular Formular: C20H27N2OPS
• Molecular Mass: 374.479941
• Monoisotopic Mass: 374.15817112
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(=S)NCCCN(CC)CC
• Canonical SMILES: CCN(CCCNC(=S)P(=O)(c1ccccc1)c1ccccc1)CC
• InChI: InChI=1S/C20H27N2OPS/c1-3-22(4-2)17-11-16-21-20(25)24(23,18-12-7-5-8-13-18)19-14-9-6-10-15-19/h5-10,12-15H,3-4,11,16-17H2,1-2H3,(H,21,25)
• InChIKey: VZXHPELOBKPSKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(diethylamino)propyl]-1-(diphenylphosphoroso)methanethioamide
• IUPAC Traditional name: N-[3-(diethylamino)propyl]-1-(diphenylphosphoroso)methanethioamide
• Synonyms: N-[3-(diethylamino)propyl](oxo)diphenylphosphoranecarbothioamide

Database IDs

• MDL Number: MFCD01566111
• PubChem SID: 162068142
• PubChem CID: 2776862

CALCULATED PROPERTIES

• Acid pKa: 10.774494
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.83125746
• LogD (pH = 7.4): 2.507909
• Log P: 4.131247
• Molar Refractivity: 111.9034 cm^3
• Polarizability: 44.223206 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true