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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CC(C(=O)OC)NC(=S)N1CCCN(CC1)CC2=CC=CC=N2

Isomeric SMILES

COC(=O)CC(C(=O)OC)NC(=S)N1CCCN(CC1)CC2=CC=CC=N2

InChI

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