3-(4-bromophenyl)-2-sulfanylidene-1,2,3,4-tetrahydroquinazolin-4-one

• ChemBase ID: 43667
• Molecular Formular: C14H9BrN2OS
• Molecular Mass: 333.20306
• Monoisotopic Mass: 331.96189592
• SMILES: n1(c(=S)[nH]c2c(c1=O)cccc2)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)n1c(=S)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C14H9BrN2OS/c15-9-5-7-10(8-6-9)17-13(18)11-3-1-2-4-12(11)16-14(17)19/h1-8H,(H,16,19)
• InChIKey: QKAYVYBXACWVEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1028-39-3
• MDL Number: MFCD02046230
• PubChem SID: 162048430
• PubChem CID: 767296

CALCULATED PROPERTIES

• Acid pKa: 8.14449
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.2862697
• LogD (pH = 7.4): 4.219166
• Log P: 4.2872043
• Molar Refractivity: 84.0641 cm^3
• Polarizability: 31.331379 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 338 - 340 °C; 338-340°C
• Hydrophobicity(logP): 3.493

Safety Information

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

Product Information

• Purity: >95%; 95%