3-(2,6-dimethylphenyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 232040
• Molecular Formular: C16H14N2OS
• Molecular Mass: 282.36016
• Monoisotopic Mass: 282.08268408
• SMILES: n1(c(nc2c(c1=O)cccc2)S)c1c(cccc1C)C
• Canonical SMILES: Sc1nc2ccccc2c(=O)n1c1c(C)cccc1C
• InChI: InChI=1S/C16H14N2OS/c1-10-6-5-7-11(2)14(10)18-15(19)12-8-3-4-9-13(12)17-16(18)20/h3-9H,1-2H3,(H,17,20)
• InChIKey: VHUNDJWLIXMISZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,6-dimethylphenyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(2,6-dimethylphenyl)-2-sulfanylquinazolin-4-one
• Synonyms: 3-(2,6-Dimethyl-phenyl)-2-mercapto-3H-quinazolin-4-one

Database IDs

• MDL Number: MFCD03988189
• PubChem SID: 164287950
• PubChem CID: 2433125

CALCULATED PROPERTIES

• Acid pKa: 6.1353927
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.5855594
• LogD (pH = 7.4): 3.7473137
• Log P: 4.6688294
• Molar Refractivity: 85.4149 cm^3
• Polarizability: 31.373747 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.76

Product Information

• Purity: 95%