3-cyclohexyl-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 231775
• Molecular Formular: C14H16N2OS
• Molecular Mass: 260.35464
• Monoisotopic Mass: 260.09833414
• SMILES: n1(c(nc2c(c1=O)cccc2)S)C1CCCCC1
• Canonical SMILES: Sc1nc2ccccc2c(=O)n1C1CCCCC1
• InChI: InChI=1S/C14H16N2OS/c17-13-11-8-4-5-9-12(11)15-14(18)16(13)10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2,(H,15,18)
• InChIKey: MCTGJKRPXXKWGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclohexyl-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-cyclohexyl-2-sulfanylquinazolin-4-one
• Synonyms: 3-Cyclohexyl-2-mercapto-3H-quinazolin-4-one

Database IDs

• MDL Number: MFCD00087234
• PubChem SID: 164287685
• PubChem CID: 791458

CALCULATED PROPERTIES

• Acid pKa: 6.5779843
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.751411
• LogD (pH = 7.4): 3.070207
• Log P: 3.7832985
• Molar Refractivity: 76.5691 cm^3
• Polarizability: 28.383364 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.377

Product Information

• Purity: 95%