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

• ChemBase ID: 44280
• Molecular Formular: C14H9FN2OS
• Molecular Mass: 272.2974632
• Monoisotopic Mass: 272.04196214
• SMILES: n1(c(=S)[nH]c2c(c1=O)cccc2)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1c(=S)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C14H9FN2OS/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: IQKUFJBAPHQXBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1547-15-5
• MDL Number: MFCD00807054
• PubChem SID: 162049043
• PubChem CID: 724398

CALCULATED PROPERTIES

• Acid pKa: 8.14296
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6602159
• LogD (pH = 7.4): 3.5928948
• Log P: 3.6611536
• Molar Refractivity: 76.6577 cm^3
• Polarizability: 28.271465 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: > 250 °C; >250°C

Safety Information

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

Product Information

• Purity: >95%