(3Z)-3-(hydroxymethylidene)-4-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-1,5-benzodiazepine-2-thione

• ChemBase ID: 175630
• Molecular Formular: C15H18N4OS
• Molecular Mass: 302.39462
• Monoisotopic Mass: 302.12013222
• SMILES: c12c([nH]c(=S)/c(=C\O)/c(n1)N1CCN(CC1)C)cccc2
• Canonical SMILES: O/C=c/1\c(=S)[nH]c2c(nc1N1CCN(CC1)C)cccc2
• InChI: InChI=1S/C15H18N4OS/c1-18-6-8-19(9-7-18)14-11(10-20)15(21)17-13-5-3-2-4-12(13)16-14/h2-5,10,20H,6-9H2,1H3,(H,17,21)/b11-10-
• InChIKey: AHLVAHJPLRKOQZ-KHPPLWFESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-3-(hydroxymethylidene)-4-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-1,5-benzodiazepine-2-thione
• IUPAC Traditional name: (3Z)-3-(hydroxymethylidene)-4-(4-methylpiperazin-1-yl)-1H-1,5-benzodiazepine-2-thione
• Synonyms: Olanzapine Thiohydroxymethylidene Impurity

Database IDs

• PubChem SID: 164231540
• PubChem CID: 71751204

CALCULATED PROPERTIES

• Acid pKa: 5.571974
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5924487
• LogD (pH = 7.4): -0.58036053
• Log P: -0.40836245
• Molar Refractivity: 92.3629 cm^3
• Polarizability: 33.764 Å^3
• Polar Surface Area: 51.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - O253795

A degradation product of Olanzapine (LY170053) (O253750) in solid oral formulations. Olanzapine impurity.