3-[(4-methylphenyl)methyl]-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 231015
• Molecular Formular: C16H14N2OS
• Molecular Mass: 282.36016
• Monoisotopic Mass: 282.08268408
• SMILES: n1(c(nc2c(c1=O)cccc2)S)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)Cn1c(S)nc2c(c1=O)cccc2
• InChI: InChI=1S/C16H14N2OS/c1-11-6-8-12(9-7-11)10-18-15(19)13-4-2-3-5-14(13)17-16(18)20/h2-9H,10H2,1H3,(H,17,20)
• InChIKey: PAOXDBRSTNPEPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methylphenyl)methyl]-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-[(4-methylphenyl)methyl]-2-sulfanylquinazolin-4-one
• Synonyms: 2-Mercapto-3-(4-methyl-benzyl)-3H-quinazolin-4-one

Database IDs

• MDL Number: MFCD03705395
• PubChem SID: 164286925
• PubChem CID: 2271911

CALCULATED PROPERTIES

• Acid pKa: 6.5794325
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1902485
• LogD (pH = 7.4): 3.5097218
• Log P: 4.2219224
• Molar Refractivity: 85.2087 cm^3
• Polarizability: 31.263878 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.613

Product Information

• Purity: 95%