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

Systemtic Name: tert-butyl 4-[[3-(3-methoxyphenyl)-2-sulfanylidene-imidazol-1-yl]methyl]piperazin-4-ium-1-carboxylate Openeye Name: tert-butyl 4-[[3-(3-methoxyphenyl)-2-thioxo-imidazol-1-yl]methyl]piperazin-4-ium-1-carboxylate CAS Name: 4-[[3-(3-methoxyphenyl)-2-sulfanylidene-1-imidazolyl]methyl]-1-piperazin-4-iumcarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-[[3-(3-methoxyphenyl)-2-sulfanylideneimidazol-1-yl]methyl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[[3-(3-methoxyphenyl)-2-thioxo-4-imidazolin-1-yl]methyl]piperazin-4-ium-1-carboxylic acid tert-butyl ester Formula: C20H29N4O3S+ MolecularWeight: 405.53426

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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)OC

Isomeric SMILES

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

InChI

InChI=1S/C20H28N4O3S/c1-20(2,3)27-19(25)22-10-8-21(9-11-22)15-23-12-13-24(18(23)28)16-6-5-7-17(14-16)26-4/h5-7,12-14H,8-11,15H2,1-4H3/p+1