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

• ChemBase ID: 230107
• Molecular Formular: C18H18N2OS
• Molecular Mass: 310.41332
• Monoisotopic Mass: 310.11398421
• SMILES: n1(c(nc2c(c1=O)cccc2)S)c1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)n1c(S)nc2c(c1=O)cccc2
• InChI: InChI=1S/C18H18N2OS/c1-2-3-6-13-9-11-14(12-10-13)20-17(21)15-7-4-5-8-16(15)19-18(20)22/h4-5,7-12H,2-3,6H2,1H3,(H,19,22)
• InChIKey: RZSFOZHOBTVXQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-butylphenyl)-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(4-butylphenyl)-2-sulfanylquinazolin-4-one
• Synonyms: 3-(4-Butyl-phenyl)-2-mercapto-3H-quinazolin-4-one

Database IDs

• CAS Number: 133032-36-7
• MDL Number: MFCD03152701
• PubChem SID: 164286017
• PubChem CID: 2345424

CALCULATED PROPERTIES

• Acid pKa: 6.114051
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.402109
• LogD (pH = 7.4): 4.5596156
• Log P: 5.489114
• Molar Refractivity: 94.1767 cm^3
• Polarizability: 35.13788 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.848

Product Information

• Purity: 95%