5-chloro-3-phenyl-2-sulfanylidene-1,2,3,4-tetrahydroquinazolin-4-one

• ChemBase ID: 43653
• Molecular Formular: C14H9ClN2OS
• Molecular Mass: 288.75206
• Monoisotopic Mass: 288.0124116
• SMILES: n1(c(=S)[nH]c2c(c1=O)c(Cl)ccc2)c1ccccc1
• Canonical SMILES: S=c1[nH]c2cccc(c2c(=O)n1c1ccccc1)Cl
• InChI: InChI=1S/C14H9ClN2OS/c15-10-7-4-8-11-12(10)13(18)17(14(19)16-11)9-5-2-1-3-6-9/h1-8H,(H,16,19)
• InChIKey: ZOCQAFKZTOMPCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-phenyl-2-sulfanylidene-1,2,3,4-tetrahydroquinazolin-4-one
• IUPAC Traditional name: 5-chloro-3-phenyl-2-sulfanylidene-1H-quinazolin-4-one
• Synonyms: 5-Chloro-3-phenyl-2-thioxo-2,3-dihydro-4(1H)-quinazolinone; 5-Chloro-2,3-dihydro-3-phenyl-2-thioxo-1H-quinazolin-4-one

Database IDs

• MDL Number: MFCD08689693
• PubChem SID: 162048416
• PubChem CID: 18526132

CALCULATED PROPERTIES

• Acid pKa: 8.013944
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.121235
• LogD (pH = 7.4): 4.0331693
• Log P: 4.122496
• Molar Refractivity: 81.2461 cm^3
• Polarizability: 30.50247 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 292 - 294 °C; 292-294°C

Safety Information

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

Product Information

• Purity: >95%