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

• ChemBase ID: 230024
• Molecular Formular: C16H14N2OS
• Molecular Mass: 282.36016
• Monoisotopic Mass: 282.08268408
• SMILES: n1(c(nc2c(c1=O)cccc2)S)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1C)n1c(S)nc2c(c1=O)cccc2
• InChI: InChI=1S/C16H14N2OS/c1-10-7-8-12(9-11(10)2)18-15(19)13-5-3-4-6-14(13)17-16(18)20/h3-9H,1-2H3,(H,17,20)
• InChIKey: LDGVGGRFBWCZTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethylphenyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(3,4-dimethylphenyl)-2-sulfanylquinazolin-4-one
• Synonyms: 3-(3,4-Dimethyl-phenyl)-2-mercapto-3H-quinazolin-4-one

Database IDs

• CAS Number: 84772-25-8
• MDL Number: MFCD00126017
• PubChem SID: 164285934
• PubChem CID: 2380520

CALCULATED PROPERTIES

• Acid pKa: 6.1300926
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.5846453
• LogD (pH = 7.4): 3.7453122
• Log P: 4.6688294
• Molar Refractivity: 85.4149 cm^3
• Polarizability: 31.371927 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.71

Product Information

• Purity: 95%