3-(2,3-dimethylcyclohexyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 233956
• Molecular Formular: C16H20N2OS
• Molecular Mass: 288.4078
• Monoisotopic Mass: 288.12963427
• SMILES: n1(c(nc2c(c1=O)cccc2)S)C1C(C(CCC1)C)C
• Canonical SMILES: CC1CCCC(C1C)n1c(S)nc2c(c1=O)cccc2
• InChI: InChI=1S/C16H20N2OS/c1-10-6-5-9-14(11(10)2)18-15(19)12-7-3-4-8-13(12)17-16(18)20/h3-4,7-8,10-11,14H,5-6,9H2,1-2H3,(H,17,20)
• InChIKey: CVVSRXDHFVSJEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05261236
• PubChem SID: 164289866
• PubChem CID: 3571207

CALCULATED PROPERTIES

• Acid pKa: 6.6393905
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4073114
• LogD (pH = 7.4): 3.7559893
• Log P: 4.4352903
• Molar Refractivity: 85.5893 cm^3
• Polarizability: 32.06701 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.415

Product Information

• Purity: 95%