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

• ChemBase ID: 43665
• Molecular Formular: C14H9FN2OS
• Molecular Mass: 272.2974632
• Monoisotopic Mass: 272.04196214
• SMILES: n1(c(=S)[nH]c2c(c1=O)cccc2)c1c(F)cccc1
• Canonical SMILES: S=c1[nH]c2ccccc2c(=O)n1c1ccccc1F
• InChI: InChI=1S/C14H9FN2OS/c15-10-6-2-4-8-12(10)17-13(18)9-5-1-3-7-11(9)16-14(17)19/h1-8H,(H,16,19)
• InChIKey: JRHDFWPLWWDYPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 23892-21-9
• MDL Number: MFCD00994441
• PubChem SID: 162048428
• PubChem CID: 670825

CALCULATED PROPERTIES

• Acid pKa: 8.121925
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6601694
• LogD (pH = 7.4): 3.5898006
• Log P: 3.6611536
• Molar Refractivity: 76.6577 cm^3
• Polarizability: 28.272993 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 274 - 276 °C; 274-276°C

Safety Information

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

Product Information

• Purity: >95%