tert-butyl 4-[[3-(3-fluorophenyl)-2-sulfanylidene-imidazol-1-yl]methyl]piperazin-4-ium-1-carboxylate

Systemtic Name: tert-butyl 4-[[3-(3-fluorophenyl)-2-sulfanylidene-imidazol-1-yl]methyl]piperazin-4-ium-1-carboxylate Openeye Name: tert-butyl 4-[[3-(3-fluorophenyl)-2-thioxo-imidazol-1-yl]methyl]piperazin-4-ium-1-carboxylate CAS Name: 4-[[3-(3-fluorophenyl)-2-sulfanylidene-1-imidazolyl]methyl]-1-piperazin-4-iumcarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-[[3-(3-fluorophenyl)-2-sulfanylideneimidazol-1-yl]methyl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[[3-(3-fluorophenyl)-2-thioxo-4-imidazolin-1-yl]methyl]piperazin-4-ium-1-carboxylic acid tert-butyl ester Formula: C19H26FN4O2S+ MolecularWeight: 393.498743

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H25FN4O2S/c1-19(2,3)26-18(25)22-9-7-21(8-10-22)14-23-11-12-24(17(23)27)16-6-4-5-15(20)13-16/h4-6,11-13H,7-10,14H2,1-3H3/p+1