ethyl 4-[2-[[2-(cyanomethylsulfanyl)phenyl]amino]-2-oxidanylidene-ethyl]piperazin-4-ium-1-carboxylate

Systemtic Name: ethyl 4-[2-[[2-(cyanomethylsulfanyl)phenyl]amino]-2-oxidanylidene-ethyl]piperazin-4-ium-1-carboxylate Openeye Name: ethyl 4-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxo-ethyl]piperazin-4-ium-1-carboxylate CAS Name: 4-[2-[2-(cyanomethylthio)anilino]-2-oxoethyl]-1-piperazin-4-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[2-[2-(cyanomethylthio)anilino]-2-keto-ethyl]piperazin-4-ium-1-carboxylic acid ethyl ester Formula: C17H23N4O3S+ MolecularWeight: 363.45452

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CC[NH+](CC1)CC(=O)NC2=CC=CC=C2SCC#N

Isomeric SMILES

CCOC(=O)N1CC[NH+](CC1)CC(=O)NC2=CC=CC=C2SCC#N

InChI

InChI=1S/C17H22N4O3S/c1-2-24-17(23)21-10-8-20(9-11-21)13-16(22)19-14-5-3-4-6-15(14)25-12-7-18/h3-6H,2,8-13H2,1H3,(H,19,22)/p+1