3-[(4-fluorophenyl)methyl]-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 233429
• Molecular Formular: C15H11FN2OS
• Molecular Mass: 286.3240432
• Monoisotopic Mass: 286.0576122
• SMILES: n1(c(nc2c(c1=O)cccc2)S)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1c(S)nc2c(c1=O)cccc2
• InChI: InChI=1S/C15H11FN2OS/c16-11-7-5-10(6-8-11)9-18-14(19)12-3-1-2-4-13(12)17-15(18)20/h1-8H,9H2,(H,17,20)
• InChIKey: DWAXAKWXZVTJAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-fluorophenyl)methyl]-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-[(4-fluorophenyl)methyl]-2-sulfanylquinazolin-4-one
• Synonyms: 3-(4-fluorobenzyl)-2-mercaptoquinazolin-4(3H)-one

Database IDs

• MDL Number: MFCD03142949
• PubChem SID: 164289339
• PubChem CID: 852587

CALCULATED PROPERTIES

• Acid pKa: 6.298599
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7929604
• LogD (pH = 7.4): 2.9979875
• Log P: 3.851203
• Molar Refractivity: 80.3839 cm^3
• Polarizability: 29.161907 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.257

Product Information

• Purity: 95%