methyl 3-benzyl-2-sulfanylidene-2,3-dihydro-1H-imidazole-4-carboxylate

• ChemBase ID: 289746
• Molecular Formular: C12H12N2O2S
• Molecular Mass: 248.30088
• Monoisotopic Mass: 248.06194863
• SMILES: O=C(c1c[nH]c(=S)n1Cc1ccccc1)OC
• Canonical SMILES: COC(=O)c1c[nH]c(=S)n1Cc1ccccc1
• InChI: InChI=1S/C12H12N2O2S/c1-16-11(15)10-7-13-12(17)14(10)8-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,13,17)
• InChIKey: FWTOEPHWNFXPPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-benzyl-2-sulfanylidene-2,3-dihydro-1H-imidazole-4-carboxylate
• IUPAC Traditional name: methyl 3-benzyl-2-sulfanylidene-1H-imidazole-4-carboxylate
• Synonyms: Methyl 3-benzyl-2-thioxo-2,3-dihydro-1H-imidazole-4-carboxylate

Database IDs

• CAS Number: 76075-15-5
• PubChem SID: 180675277
• PubChem CID: 1549704

CALCULATED PROPERTIES

• Acid pKa: 9.99991
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4769847
• LogD (pH = 7.4): 2.4759898
• Log P: 2.4769974
• Molar Refractivity: 69.9192 cm^3
• Polarizability: 26.879545 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%