methyl 5-[[4-(pyridin-3-ylcarbamothioyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate

Systemtic Name: methyl 5-[[4-(pyridin-3-ylcarbamothioyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate Openeye Name: methyl 5-[[4-(3-pyridylcarbamothioyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate CAS Name: 5-[[4-[(3-pyridinylamino)-sulfanylidenemethyl]-1,4-diazepan-1-yl]methyl]-2-furancarboxylic acid methyl ester IUPAC Name: methyl 5-[[4-(pyridin-3-ylcarbamothioyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate Traditional Name: 5-[[4-(3-pyridylthiocarbamoyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylic acid methyl ester Formula: C18H22N4O3S MolecularWeight: 374.45728

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(O1)CN2CCCN(CC2)C(=S)NC3=CN=CC=C3

Isomeric SMILES

COC(=O)C1=CC=C(O1)CN2CCCN(CC2)C(=S)NC3=CN=CC=C3

InChI

InChI=1S/C18H22N4O3S/c1-24-17(23)16-6-5-15(25-16)13-21-8-3-9-22(11-10-21)18(26)20-14-4-2-7-19-12-14/h2,4-7,12H,3,8-11,13H2,1H3,(H,20,26)