dimethyl 2-[[4-[(6-methylpyridin-2-yl)methyl]-1,4-diazepan-1-yl]carbothioylamino]butanedioate

Systemtic Name: dimethyl 2-[[4-[(6-methylpyridin-2-yl)methyl]-1,4-diazepan-1-yl]carbothioylamino]butanedioate Openeye Name: dimethyl 2-[[4-[(6-methyl-2-pyridyl)methyl]-1,4-diazepane-1-carbothioyl]amino]butanedioate CAS Name: 2-[[[4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]-sulfanylidenemethyl]amino]butanedioic acid dimethyl ester IUPAC Name: dimethyl 2-[[4-[(6-methylpyridin-2-yl)methyl]-1,4-diazepane-1-carbothioyl]amino]butanedioate Traditional Name: 2-[[4-[(6-methyl-2-pyridyl)methyl]-1,4-diazepane-1-carbothioyl]amino]succinic acid dimethyl ester Formula: C19H28N4O4S MolecularWeight: 408.51502

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=NC(=CC=C1)CN2CCCN(CC2)C(=S)NC(CC(=O)OC)C(=O)OC

Isomeric SMILES

CC1=NC(=CC=C1)CN2CCCN(CC2)C(=S)NC(CC(=O)OC)C(=O)OC

InChI

InChI=1S/C19H28N4O4S/c1-14-6-4-7-15(20-14)13-22-8-5-9-23(11-10-22)19(28)21-16(18(25)27-3)12-17(24)26-2/h4,6-7,16H,5,8-13H2,1-3H3,(H,21,28)