3-benzyl-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 230079
• Molecular Formular: C15H12N2OS
• Molecular Mass: 268.33358
• Monoisotopic Mass: 268.06703401
• SMILES: n1(c(nc2c(c1=O)cccc2)S)Cc1ccccc1
• Canonical SMILES: Sc1nc2ccccc2c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C15H12N2OS/c18-14-12-8-4-5-9-13(12)16-15(19)17(14)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,19)
• InChIKey: PSPZHJCIFHRWNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-benzyl-2-sulfanylquinazolin-4-one
• Synonyms: 3-Benzyl-2-mercapto-3H-quinazolin-4-one

Database IDs

• CAS Number: 13906-05-3
• MDL Number: MFCD00125914
• PubChem SID: 164285989
• PubChem CID: 674526

CALCULATED PROPERTIES

• Acid pKa: 6.5363564
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6736722
• LogD (pH = 7.4): 2.9730165
• Log P: 3.708501
• Molar Refractivity: 80.1675 cm^3
• Polarizability: 29.49866 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): 3.114

Product Information

• Purity: 95%