3-butyl-2-[(difluoromethyl)sulfanyl]-3,4-dihydroquinazolin-4-one

• ChemBase ID: 237105
• Molecular Formular: C13H14F2N2OS
• Molecular Mass: 284.3248664
• Monoisotopic Mass: 284.07949052
• SMILES: c1(n(c(=O)c2c(n1)cccc2)CCCC)SC(F)F
• Canonical SMILES: CCCCn1c(SC(F)F)nc2c(c1=O)cccc2
• InChI: InChI=1S/C13H14F2N2OS/c1-2-3-8-17-11(18)9-6-4-5-7-10(9)16-13(17)19-12(14)15/h4-7,12H,2-3,8H2,1H3
• InChIKey: PWOTWCDOCAJTTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butyl-2-[(difluoromethyl)sulfanyl]-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-butyl-2-[(difluoromethyl)sulfanyl]quinazolin-4-one
• Synonyms: 3-butyl-2-[(difluoromethyl)sulfanyl]-3,4-dihydroquinazolin-4-one

Database IDs

• MDL Number: MFCD03968019
• PubChem SID: 164293015
• PubChem CID: 4419834

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.7544875
• LogD (pH = 7.4): 4.75449
• Log P: 4.75449
• Molar Refractivity: 74.2573 cm^3
• Polarizability: 26.780924 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.829

Product Information

• Purity: 95%