3-{4-[(difluoromethyl)sulfanyl]phenyl}-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 230073
• Molecular Formular: C15H10F2N2OS2
• Molecular Mass: 336.3795064
• Monoisotopic Mass: 336.02026139
• SMILES: n1(c(nc2c(c1=O)cccc2)S)c1ccc(SC(F)F)cc1
• Canonical SMILES: FC(Sc1ccc(cc1)n1c(S)nc2c(c1=O)cccc2)F
• InChI: InChI=1S/C15H10F2N2OS2/c16-14(17)22-10-7-5-9(6-8-10)19-13(20)11-3-1-2-4-12(11)18-15(19)21/h1-8,14H,(H,18,21)
• InChIKey: GBQUQJNRZFYLSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[(difluoromethyl)sulfanyl]phenyl}-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-{4-[(difluoromethyl)sulfanyl]phenyl}-2-sulfanylquinazolin-4-one
• Synonyms: 3-(4-Difluoromethylsulfanyl-phenyl)-2-mercapto-3H-quinazolin-4-one

Database IDs

• MDL Number: MFCD03150618
• PubChem SID: 164285983
• PubChem CID: 2341872

CALCULATED PROPERTIES

• Acid pKa: 5.7986603
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.168307
• LogD (pH = 7.4): 4.3057404
• Log P: 5.3297577
• Molar Refractivity: 88.2692 cm^3
• Polarizability: 32.181236 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.788

Product Information

• Purity: 95%