3-(1-phenylethyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 231971
• Molecular Formular: C16H14N2OS
• Molecular Mass: 282.36016
• Monoisotopic Mass: 282.08268408
• SMILES: n1(c(nc2c(c1=O)cccc2)S)C(c1ccccc1)C
• Canonical SMILES: Sc1nc2ccccc2c(=O)n1C(c1ccccc1)C
• InChI: InChI=1S/C16H14N2OS/c1-11(12-7-3-2-4-8-12)18-15(19)13-9-5-6-10-14(13)17-16(18)20/h2-11H,1H3,(H,17,20)
• InChIKey: DWHNTCIHPKYFIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-phenylethyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(1-phenylethyl)-2-sulfanylquinazolin-4-one
• Synonyms: 2-Mercapto-3-(1-phenyl-ethyl)-3H-quinazolin-4-one

Database IDs

• MDL Number: MFCD03985197
• PubChem SID: 164287881
• PubChem CID: 3774714

CALCULATED PROPERTIES

• Acid pKa: 6.563054
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0921817
• LogD (pH = 7.4): 3.403919
• Log P: 4.1250763
• Molar Refractivity: 84.5863 cm^3
• Polarizability: 31.3418 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.423

Product Information

• Purity: 95%