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

• ChemBase ID: 230106
• Molecular Formular: C12H14N2OS
• Molecular Mass: 234.31736
• Monoisotopic Mass: 234.08268408
• SMILES: n1(c(nc2c(c1=O)cccc2)S)CCCC
• Canonical SMILES: CCCCn1c(S)nc2c(c1=O)cccc2
• InChI: InChI=1S/C12H14N2OS/c1-2-3-8-14-11(15)9-6-4-5-7-10(9)13-12(14)16/h4-7H,2-3,8H2,1H3,(H,13,16)
• InChIKey: YIMVQTWMNLKAPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 13906-07-5
• MDL Number: MFCD00126052
• PubChem SID: 164286016
• PubChem CID: 1550399

CALCULATED PROPERTIES

• Acid pKa: 6.5650587
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2755415
• LogD (pH = 7.4): 2.5881712
• Log P: 3.3079271
• Molar Refractivity: 69.4285 cm^3
• Polarizability: 25.428831 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.933

Product Information

• Purity: 95%