3-[4-(propan-2-yl)phenyl]-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 230028
• Molecular Formular: C17H16N2OS
• Molecular Mass: 296.38674
• Monoisotopic Mass: 296.09833414
• SMILES: n1(c(nc2c(c1=O)cccc2)S)c1ccc(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)n1c(S)nc2c(c1=O)cccc2)C
• InChI: InChI=1S/C17H16N2OS/c1-11(2)12-7-9-13(10-8-12)19-16(20)14-5-3-4-6-15(14)18-17(19)21/h3-11H,1-2H3,(H,18,21)
• InChIKey: QPBRXGGYKUWGMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(propan-2-yl)phenyl]-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(4-isopropylphenyl)-2-sulfanylquinazolin-4-one
• Synonyms: 3-(4-Isopropyl-phenyl)-2-mercapto-3H-quinazolin-4-one

Database IDs

• MDL Number: MFCD02724567
• PubChem SID: 164285938
• PubChem CID: 2360616

CALCULATED PROPERTIES

• Acid pKa: 6.146337
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.8055854
• LogD (pH = 7.4): 3.9696536
• Log P: 4.886996
• Molar Refractivity: 89.5233 cm^3
• Polarizability: 33.292797 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.189

Product Information

• Purity: 95%