methyl 5-[[4-[(2-methylsulfanylphenyl)carbamothioyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate

Systemtic Name: methyl 5-[[4-[(2-methylsulfanylphenyl)carbamothioyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate Openeye Name: methyl 5-[[4-[(2-methylsulfanylphenyl)carbamothioyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate CAS Name: 5-[[4-[[2-(methylthio)anilino]-sulfanylidenemethyl]-1,4-diazepan-1-yl]methyl]-2-furancarboxylic acid methyl ester IUPAC Name: methyl 5-[[4-[(2-methylsulfanylphenyl)carbamothioyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate Traditional Name: 5-[[4-[[2-(methylthio)phenyl]thiocarbamoyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylic acid methyl ester Formula: C20H25N3O3S2 MolecularWeight: 419.5608

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(O1)CN2CCCN(CC2)C(=S)NC3=CC=CC=C3SC

Isomeric SMILES

COC(=O)C1=CC=C(O1)CN2CCCN(CC2)C(=S)NC3=CC=CC=C3SC

InChI

InChI=1S/C20H25N3O3S2/c1-25-19(24)17-9-8-15(26-17)14-22-10-5-11-23(13-12-22)20(27)21-16-6-3-4-7-18(16)28-2/h3-4,6-9H,5,10-14H2,1-2H3,(H,21,27)