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

• ChemBase ID: 43670
• Molecular Formular: C15H11BrN2OS
• Molecular Mass: 347.22964
• Monoisotopic Mass: 345.97754598
• SMILES: n1(c(=S)[nH]c2c(c1=O)cccc2)c1cc(c(cc1)Br)C
• Canonical SMILES: Brc1ccc(cc1C)n1c(=S)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C15H11BrN2OS/c1-9-8-10(6-7-12(9)16)18-14(19)11-4-2-3-5-13(11)17-15(18)20/h2-8H,1H3,(H,17,20)
• InChIKey: JZUASXQNZCDILO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00175729
• PubChem SID: 162048433
• PubChem CID: 2731854

CALCULATED PROPERTIES

• Acid pKa: 8.147668
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.799698
• LogD (pH = 7.4): 4.7330422
• Log P: 4.800626
• Molar Refractivity: 89.1053 cm^3
• Polarizability: 33.089546 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 312 - 314 °C; 312-314°C

Safety Information

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

Product Information

• Purity: >95%