ethyl 4-[[3-(4-bromophenyl)-2-sulfanylidene-imidazol-1-yl]methyl]piperazin-4-ium-1-carboxylate

Systemtic Name: ethyl 4-[[3-(4-bromophenyl)-2-sulfanylidene-imidazol-1-yl]methyl]piperazin-4-ium-1-carboxylate Openeye Name: ethyl 4-[[3-(4-bromophenyl)-2-thioxo-imidazol-1-yl]methyl]piperazin-4-ium-1-carboxylate CAS Name: 4-[[3-(4-bromophenyl)-2-sulfanylidene-1-imidazolyl]methyl]-1-piperazin-4-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-[[3-(4-bromophenyl)-2-sulfanylideneimidazol-1-yl]methyl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[[3-(4-bromophenyl)-2-thioxo-4-imidazolin-1-yl]methyl]piperazin-4-ium-1-carboxylic acid ethyl ester Formula: C17H22BrN4O2S+ MolecularWeight: 426.35118

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CC[NH+](CC1)CN2C=CN(C2=S)C3=CC=C(C=C3)Br

Isomeric SMILES

CCOC(=O)N1CC[NH+](CC1)CN2C=CN(C2=S)C3=CC=C(C=C3)Br

InChI

InChI=1S/C17H21BrN4O2S/c1-2-24-17(23)20-9-7-19(8-10-20)13-21-11-12-22(16(21)25)15-5-3-14(18)4-6-15/h3-6,11-12H,2,7-10,13H2,1H3/p+1