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

• ChemBase ID: 44281
• Molecular Formular: C16H14N2O2S
• Molecular Mass: 298.35956
• Monoisotopic Mass: 298.0775987
• SMILES: n1(c(=S)[nH]c2c(c1=O)cccc2)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)n1c(=S)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C16H14N2O2S/c1-2-20-12-9-7-11(8-10-12)18-15(19)13-5-3-4-6-14(13)17-16(18)21/h3-10H,2H2,1H3,(H,17,21)
• InChIKey: PLVWRJNAVRGYCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1035-51-4
• MDL Number: MFCD01238589
• PubChem SID: 162049044
• PubChem CID: 831534

CALCULATED PROPERTIES

• Acid pKa: 8.146926
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.716659
• LogD (pH = 7.4): 3.6498992
• Log P: 3.7175884
• Molar Refractivity: 87.6531 cm^3
• Polarizability: 32.98128 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• 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%