dimethyl 2-[[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]carbothioylamino]butanedioate

Systemtic Name: dimethyl 2-[[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]carbothioylamino]butanedioate Openeye Name: dimethyl 2-[[4-(3-pyridylmethyl)-1,4-diazepane-1-carbothioyl]amino]butanedioate CAS Name: 2-[[[4-(3-pyridinylmethyl)-1,4-diazepan-1-yl]-sulfanylidenemethyl]amino]butanedioic acid dimethyl ester IUPAC Name: dimethyl 2-[[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbothioyl]amino]butanedioate Traditional Name: 2-[[4-(3-pyridylmethyl)-1,4-diazepane-1-carbothioyl]amino]succinic acid dimethyl ester Formula: C18H26N4O4S MolecularWeight: 394.48844

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CC(C(=O)OC)NC(=S)N1CCCN(CC1)CC2=CN=CC=C2

Isomeric SMILES

COC(=O)CC(C(=O)OC)NC(=S)N1CCCN(CC1)CC2=CN=CC=C2

InChI

InChI=1S/C18H26N4O4S/c1-25-16(23)11-15(17(24)26-2)20-18(27)22-8-4-7-21(9-10-22)13-14-5-3-6-19-12-14/h3,5-6,12,15H,4,7-11,13H2,1-2H3,(H,20,27)