2-[(4-oxo-3-phenyl-3,4-dihydroquinazolin-2-yl)sulfanyl]acetohydrazide

• ChemBase ID: 239829
• Molecular Formular: C16H14N4O2S
• Molecular Mass: 326.37296
• Monoisotopic Mass: 326.08374671
• SMILES: n1(c(nc2c(c1=O)cccc2)SCC(=O)NN)c1ccccc1
• Canonical SMILES: NNC(=O)CSc1nc2ccccc2c(=O)n1c1ccccc1
• InChI: InChI=1S/C16H14N4O2S/c17-19-14(21)10-23-16-18-13-9-5-4-8-12(13)15(22)20(16)11-6-2-1-3-7-11/h1-9H,10,17H2,(H,19,21)
• InChIKey: PWHLKLWXYJZGBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-oxo-3-phenyl-3,4-dihydroquinazolin-2-yl)sulfanyl]acetohydrazide
• IUPAC Traditional name: 2-[(4-oxo-3-phenylquinazolin-2-yl)sulfanyl]acetohydrazide
• Synonyms: 2-[(4-oxo-3-phenyl-3,4-dihydroquinazolin-2-yl)sulfanyl]acetohydrazide

Database IDs

• MDL Number: MFCD02766333
• PubChem SID: 164295739
• PubChem CID: 12214258

CALCULATED PROPERTIES

• Acid pKa: 11.947145
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0897949
• LogD (pH = 7.4): 2.0921848
• Log P: 2.0922267
• Molar Refractivity: 92.522 cm^3
• Polarizability: 34.170433 Å^3
• Polar Surface Area: 87.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.739

Product Information

• Purity: 95%