3,6-dimethyl-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 258341
• Molecular Formular: C10H10N2OS
• Molecular Mass: 206.2642
• Monoisotopic Mass: 206.05138395
• SMILES: n1(c(nc2c(c1=O)cc(cc2)C)S)C
• Canonical SMILES: Cc1ccc2c(c1)c(=O)n(c(n2)S)C
• InChI: InChI=1S/C10H10N2OS/c1-6-3-4-8-7(5-6)9(13)12(2)10(14)11-8/h3-5H,1-2H3,(H,11,14)
• InChIKey: FVXUYCAQINXRCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dimethyl-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3,6-dimethyl-2-sulfanylquinazolin-4-one
• Synonyms: 2-mercapto-3,6-dimethylquinazolin-4(3H)-one

Database IDs

• MDL Number: MFCD11857794
• PubChem SID: 164314251
• PubChem CID: 18918914

CALCULATED PROPERTIES

• Acid pKa: 6.493864
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4673007
• LogD (pH = 7.4): 1.7458785
• Log P: 2.4974494
• Molar Refractivity: 60.5961 cm^3
• Polarizability: 21.672306 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 275 - 277°C
• Hydrophobicity(logP): 1.845

Product Information

• Purity: 95%