4-methyl-2-(methylsulfanyl)-5,6,7,8-tetrahydroquinazolin-7-one

• ChemBase ID: 802487
• Molecular Formular: C10H12N2OS
• Molecular Mass: 208.28008
• Monoisotopic Mass: 208.06703401
• SMILES: C1C(=O)Cc2nc(nc(c2C1)C)SC
• Canonical SMILES: CSc1nc2CC(=O)CCc2c(n1)C
• InChI: InChI=1S/C10H12N2OS/c1-6-8-4-3-7(13)5-9(8)12-10(11-6)14-2/h3-5H2,1-2H3
• InChIKey: MUOUBKQZLQTLGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(methylsulfanyl)-5,6,7,8-tetrahydroquinazolin-7-one
• IUPAC Traditional name: 4-methyl-2-(methylsulfanyl)-6,8-dihydro-5H-quinazolin-7-one
• Synonyms: 4-METHYL-2-(METHYLTHIO)-5,8-DIHYDROQUINAZOLIN-7(6H)-ONE

CALCULATED PROPERTIES

• Acid pKa: 13.046085
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1467915
• LogD (pH = 7.4): 2.146992
• Log P: 2.1469955
• Molar Refractivity: 57.7703 cm^3
• Polarizability: 21.930367 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%