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

• ChemBase ID: 43660
• Molecular Formular: C15H12N2O2S
• Molecular Mass: 284.33298
• Monoisotopic Mass: 284.06194863
• SMILES: n1(c(=S)[nH]c2c(c1=O)cccc2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(=S)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C15H12N2O2S/c1-19-11-6-4-5-10(9-11)17-14(18)12-7-2-3-8-13(12)16-15(17)20/h2-9H,1H3,(H,16,20)
• InChIKey: MZGPCTQOUIEHPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 56671-19-3
• MDL Number: MFCD01934565
• PubChem SID: 162048423
• PubChem CID: 708274

CALCULATED PROPERTIES

• Acid pKa: 8.142871
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3598423
• LogD (pH = 7.4): 3.2925088
• Log P: 3.3607805
• Molar Refractivity: 82.9045 cm^3
• Polarizability: 31.138857 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 291 - 293 °C; 291-293°C

Safety Information

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

Product Information

• Purity: >95%