3-(2,5-dimethoxyphenyl)-2-sulfanylidene-1,2,3,4-tetrahydroquinazolin-4-one

• ChemBase ID: 43671
• Molecular Formular: C16H14N2O3S
• Molecular Mass: 314.35896
• Monoisotopic Mass: 314.07251332
• SMILES: n1(c(=S)[nH]c2c(c1=O)cccc2)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(cc1n1c(=S)[nH]c2c(c1=O)cccc2)OC
• InChI: InChI=1S/C16H14N2O3S/c1-20-10-7-8-14(21-2)13(9-10)18-15(19)11-5-3-4-6-12(11)17-16(18)22/h3-9H,1-2H3,(H,17,22)
• InChIKey: SSBVKIDKQUGHGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 380436-98-6
• MDL Number: MFCD01933667
• PubChem SID: 162048434
• PubChem CID: 975527

CALCULATED PROPERTIES

• Acid pKa: 8.125858
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2021337
• LogD (pH = 7.4): 3.1323442
• Log P: 3.203109
• Molar Refractivity: 89.3677 cm^3
• Polarizability: 33.655487 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 273 - 275 °C; 273-275°C

Safety Information

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

Product Information

• Purity: >95%