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

• ChemBase ID: 230199
• Molecular Formular: C12H14N2OS
• Molecular Mass: 234.31736
• Monoisotopic Mass: 234.08268408
• SMILES: n1(c(nc2c(c1=O)cccc2)S)CC(C)C
• Canonical SMILES: CC(Cn1c(S)nc2c(c1=O)cccc2)C
• InChI: InChI=1S/C12H14N2OS/c1-8(2)7-14-11(15)9-5-3-4-6-10(9)13-12(14)16/h3-6,8H,7H2,1-2H3,(H,13,16)
• InChIKey: RFGUKOKQKYFARZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00175721
• PubChem SID: 164286109
• PubChem CID: 670685

CALCULATED PROPERTIES

• Acid pKa: 6.56462
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1955261
• LogD (pH = 7.4): 2.5080001
• Log P: 3.228331
• Molar Refractivity: 69.2991 cm^3
• Polarizability: 25.428833 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.803

Product Information

• Purity: 95%