3-(propan-2-yl)-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 233503
• Molecular Formular: C11H12N2OS
• Molecular Mass: 220.29078
• Monoisotopic Mass: 220.06703401
• SMILES: n1(c(nc2c(c1=O)cccc2)S)C(C)C
• Canonical SMILES: CC(n1c(S)nc2c(c1=O)cccc2)C
• InChI: InChI=1S/C11H12N2OS/c1-7(2)13-10(14)8-5-3-4-6-9(8)12-11(13)15/h3-7H,1-2H3,(H,12,15)
• InChIKey: NMKBNUTUGMKWQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propan-2-yl)-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-isopropyl-2-sulfanylquinazolin-4-one
• Synonyms: 3-isopropyl-2-mercaptoquinazolin-4(3H)-one

Database IDs

• MDL Number: MFCD00087300
• PubChem SID: 164289413
• PubChem CID: 2427287

CALCULATED PROPERTIES

• Acid pKa: 6.518024
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7222676
• LogD (pH = 7.4): 2.0130737
• Log P: 2.757411
• Molar Refractivity: 64.7223 cm^3
• Polarizability: 23.588356 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.723

Product Information

• Purity: 95%