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

Systemtic Name: dimethyl 2-[[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]carbothioylamino]butanedioate Openeye Name: dimethyl 2-[[4-(2-furylmethyl)-1,4-diazepane-1-carbothioyl]amino]butanedioate CAS Name: 2-[[[4-(2-furanylmethyl)-1,4-diazepan-1-yl]-sulfanylidenemethyl]amino]butanedioic acid dimethyl ester IUPAC Name: dimethyl 2-[[4-(furan-2-ylmethyl)-1,4-diazepane-1-carbothioyl]amino]butanedioate Traditional Name: 2-[[4-(2-furfuryl)-1,4-diazepane-1-carbothioyl]amino]succinic acid dimethyl ester Formula: C17H25N3O5S MolecularWeight: 383.4625

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CC(C(=O)OC)NC(=S)N1CCCN(CC1)CC2=CC=CO2

Isomeric SMILES

COC(=O)CC(C(=O)OC)NC(=S)N1CCCN(CC1)CC2=CC=CO2

InChI

InChI=1S/C17H25N3O5S/c1-23-15(21)11-14(16(22)24-2)18-17(26)20-7-4-6-19(8-9-20)12-13-5-3-10-25-13/h3,5,10,14H,4,6-9,11-12H2,1-2H3,(H,18,26)