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

Systemtic Name: dimethyl 2-[[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]carbothioylamino]butanedioate Openeye Name: dimethyl 2-[[4-(3-thienylmethyl)-1,4-diazepane-1-carbothioyl]amino]butanedioate CAS Name: 2-[[sulfanylidene-[4-(3-thiophenylmethyl)-1,4-diazepan-1-yl]methyl]amino]butanedioic acid dimethyl ester IUPAC Name: dimethyl 2-[[4-(thiophen-3-ylmethyl)-1,4-diazepane-1-carbothioyl]amino]butanedioate Traditional Name: 2-[[4-(3-thenyl)-1,4-diazepane-1-carbothioyl]amino]succinic acid dimethyl ester Formula: C17H25N3O4S2 MolecularWeight: 399.5281

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H25N3O4S2/c1-23-15(21)10-14(16(22)24-2)18-17(25)20-6-3-5-19(7-8-20)11-13-4-9-26-12-13/h4,9,12,14H,3,5-8,10-11H2,1-2H3,(H,18,25)