3-(3-methylphenyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 232013
• Molecular Formular: C15H12N2OS
• Molecular Mass: 268.33358
• Monoisotopic Mass: 268.06703401
• SMILES: n1(c(nc2c(c1=O)cccc2)S)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1c(S)nc2c(c1=O)cccc2
• InChI: InChI=1S/C15H12N2OS/c1-10-5-4-6-11(9-10)17-14(18)12-7-2-3-8-13(12)16-15(17)19/h2-9H,1H3,(H,16,19)
• InChIKey: JMBJIUXOKGIUKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methylphenyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(3-methylphenyl)-2-sulfanylquinazolin-4-one
• Synonyms: 2-Mercapto-3-m-tolyl-3H-quinazolin-4-one

Database IDs

• CAS Number: 37641-49-9
• MDL Number: MFCD01992746
• PubChem SID: 164287923
• PubChem CID: 873551

CALCULATED PROPERTIES

• Acid pKa: 6.084085
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0629096
• LogD (pH = 7.4): 3.2150488
• Log P: 4.155408
• Molar Refractivity: 80.3737 cm^3
• Polarizability: 29.606876 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.261

Product Information

• Purity: 95%