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

• ChemBase ID: 43652
• Molecular Formular: C14H9ClN2OS
• Molecular Mass: 288.75206
• Monoisotopic Mass: 288.0124116
• SMILES: n1(c(=S)[nH]c2c(c1=O)cc(cc2)Cl)c1ccccc1
• Canonical SMILES: Clc1ccc2c(c1)c(=O)n(c(=S)[nH]2)c1ccccc1
• InChI: InChI=1S/C14H9ClN2OS/c15-9-6-7-12-11(8-9)13(18)17(14(19)16-12)10-4-2-1-3-5-10/h1-8H,(H,16,19)
• InChIKey: PXFAKLISLYPZTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3-phenyl-2-sulfanylidene-1,2,3,4-tetrahydroquinazolin-4-one
• IUPAC Traditional name: 6-chloro-3-phenyl-2-sulfanylidene-1H-quinazolin-4-one
• Synonyms: 6-Chloro-2,3-dihydro-3-phenyl-2-thioxo-1H-quinazolin-4-one; 6-Chloro-3-phenyl-2-thioxo-2,3-dihydro-4(1H)-quinazolinone

Database IDs

• CAS Number: 84772-27-0
• MDL Number: MFCD02650967
• PubChem SID: 162048415
• PubChem CID: 5204048

CALCULATED PROPERTIES

• Acid pKa: 8.10254
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.121467
• LogD (pH = 7.4): 4.048179
• Log P: 4.122496
• Molar Refractivity: 81.2461 cm^3
• Polarizability: 30.480824 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: > 350 °C; >350°C

Safety Information

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

Product Information

• Purity: >95%