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

• ChemBase ID: 230105
• Molecular Formular: C11H12N2OS
• Molecular Mass: 220.29078
• Monoisotopic Mass: 220.06703401
• SMILES: n1(c(nc2c(c1=O)cccc2)S)CCC
• Canonical SMILES: CCCn1c(S)nc2c(c1=O)cccc2
• InChI: InChI=1S/C11H12N2OS/c1-2-7-13-10(14)8-5-3-4-6-9(8)12-11(13)15/h3-6H,2,7H2,1H3,(H,12,15)
• InChIKey: NJLIXBFSTLACFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-propyl-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-propyl-2-sulfanylquinazolin-4-one
• Synonyms: 2-Mercapto-3-propyl-3H-quinazolin-4-one

Database IDs

• MDL Number: MFCD00087299
• PubChem SID: 164286015
• PubChem CID: 976780

CALCULATED PROPERTIES

• Acid pKa: 6.5223064
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8278153
• LogD (pH = 7.4): 2.1206934
• Log P: 2.8633583
• Molar Refractivity: 64.8275 cm^3
• Polarizability: 23.58833 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87°C
• Hydrophobicity(logP): 2.404

Product Information

• Purity: 95%