3-(2-bromo-4-fluorophenyl)-2-sulfanylidene-1,2,3,4-tetrahydroquinazolin-4-one

• ChemBase ID: 43662
• Molecular Formular: C14H8BrFN2OS
• Molecular Mass: 351.1935232
• Monoisotopic Mass: 349.95247411
• SMILES: n1(c(=S)[nH]c2c(c1=O)cccc2)c1c(cc(cc1)F)Br
• Canonical SMILES: Fc1ccc(c(c1)Br)n1c(=S)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C14H8BrFN2OS/c15-10-7-8(16)5-6-12(10)18-13(19)9-3-1-2-4-11(9)17-14(18)20/h1-7H,(H,17,20)
• InChIKey: ZWFYWNMKBMRWOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromo-4-fluorophenyl)-2-sulfanylidene-1,2,3,4-tetrahydroquinazolin-4-one
• IUPAC Traditional name: 3-(2-bromo-4-fluorophenyl)-2-sulfanylidene-1H-quinazolin-4-one
• Synonyms: 3-(2-Bromo-4-fluorophenyl)-2-thioxo-2,3-dihydro-1H-quinazolin-4-one; 3-(2-Bromo-4-fluorophenyl)-2-thioxo-2,3-dihydro-4(1H)-quinazolinone

Database IDs

• MDL Number: MFCD08689698
• PubChem SID: 162048425
• PubChem CID: 18526134

CALCULATED PROPERTIES

• Acid pKa: 8.130418
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.428941
• LogD (pH = 7.4): 4.3598175
• Log P: 4.4299064
• Molar Refractivity: 84.2805 cm^3
• Polarizability: 31.095013 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 267 - 269 °C; 267-269°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%