3-(3-methylbutyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 235055
• Molecular Formular: C13H16N2OS
• Molecular Mass: 248.34394
• Monoisotopic Mass: 248.09833414
• SMILES: n1(c(nc2c(c1=O)cccc2)S)CCC(C)C
• Canonical SMILES: CC(CCn1c(S)nc2c(c1=O)cccc2)C
• InChI: InChI=1S/C13H16N2OS/c1-9(2)7-8-15-12(16)10-5-3-4-6-11(10)14-13(15)17/h3-6,9H,7-8H2,1-2H3,(H,14,17)
• InChIKey: LSEHNDFJELIFPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03141136
• PubChem SID: 164290965
• PubChem CID: 806594

CALCULATED PROPERTIES

• Acid pKa: 6.6026754
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5651145
• LogD (pH = 7.4): 2.8957329
• Log P: 3.5949461
• Molar Refractivity: 73.9771 cm^3
• Polarizability: 27.270128 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.332

Product Information

• Purity: 95%