{amino[4-(benzyloxy)phenyl]methylidene}amino ethyl ethoxy(sulfanylidene)phosphonite

• ChemBase ID: 84366
• Molecular Formular: C18H23N2O4PS
• Molecular Mass: 394.424981
• Monoisotopic Mass: 394.11161486
• SMILES: P(=S)(O/N=C(/c1ccc(cc1)OCc1ccccc1)\N)(OCC)OCC
• Canonical SMILES: CCOP(=S)(O/N=C(/c1ccc(cc1)OCc1ccccc1)\N)OCC
• InChI: InChI=1S/C18H23N2O4PS/c1-3-22-25(26,23-4-2)24-20-18(19)16-10-12-17(13-11-16)21-14-15-8-6-5-7-9-15/h5-13H,3-4,14H2,1-2H3,(H2,19,20)
• InChIKey: IIHACFRMOCBPEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {amino[4-(benzyloxy)phenyl]methylidene}amino ethyl ethoxy(sulfanylidene)phosphonite
• IUPAC Traditional name: {amino[4-(benzyloxy)phenyl]methylidene}amino ethyl ethoxy(sulfanylidene)phosphonite
• Synonyms: 4-(benzyloxy)-N'-[(diethoxyphosphorothioyl)oxy]benzenecarboximidamide

Database IDs

• MDL Number: MFCD00831593
• PubChem SID: 162071482
• PubChem CID: 5871744

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3812747
• LogD (pH = 7.4): 4.394768
• Log P: 4.3949428
• Molar Refractivity: 107.4816 cm^3
• Polarizability: 42.259754 Å^3
• Polar Surface Area: 75.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true