2-(4-bromophenyl)-3,4-dihydroquinazoline-4-thione

• ChemBase ID: 234188
• Molecular Formular: C14H9BrN2S
• Molecular Mass: 317.20366
• Monoisotopic Mass: 315.9669813
• SMILES: [nH]1c(nc2c(c1=S)cccc2)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)c1nc2ccccc2c(=S)[nH]1
• InChI: InChI=1S/C14H9BrN2S/c15-10-7-5-9(6-8-10)13-16-12-4-2-1-3-11(12)14(18)17-13/h1-8H,(H,16,17,18)
• InChIKey: MKWVNTQJXOEFFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)-3,4-dihydroquinazoline-4-thione
• IUPAC Traditional name: 2-(4-bromophenyl)-3H-quinazoline-4-thione
• Synonyms: 2-(4-bromophenyl)quinazoline-4(3H)-thione

Database IDs

• CAS Number: 100527-50-2
• MDL Number: MFCD06336121
• PubChem SID: 164290098
• PubChem CID: 2118160

CALCULATED PROPERTIES

• Acid pKa: 12.538908
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.2862263
• LogD (pH = 7.4): 4.2862344
• Log P: 4.2862372
• Molar Refractivity: 83.6741 cm^3
• Polarizability: 30.610859 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.943

Product Information

• Purity: 95%