N-tert-butyl-2-[4-[[3-(phenylmethyl)-2-sulfanylidene-imidazol-1-yl]methyl]piperazin-1-ium-1-yl]ethanamide

Systemtic Name: N-tert-butyl-2-[4-[[3-(phenylmethyl)-2-sulfanylidene-imidazol-1-yl]methyl]piperazin-1-ium-1-yl]ethanamide Openeye Name: 2-[4-[(3-benzyl-2-thioxo-imidazol-1-yl)methyl]piperazin-1-ium-1-yl]-N-tert-butyl-acetamide CAS Name: N-tert-butyl-2-[4-[[3-(phenylmethyl)-2-sulfanylidene-1-imidazolyl]methyl]-1-piperazin-1-iumyl]acetamide IUPAC Name: 2-[4-[(3-benzyl-2-sulfanylideneimidazol-1-yl)methyl]piperazin-1-ium-1-yl]-N-tert-butylacetamide Traditional Name: 2-[4-[(3-benzyl-2-thioxo-4-imidazolin-1-yl)methyl]piperazin-1-ium-1-yl]-N-tert-butyl-acetamide Formula: C21H32N5OS+ MolecularWeight: 402.57668

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)NC(=O)C[NH+]1CCN(CC1)CN2C=CN(C2=S)CC3=CC=CC=C3

Isomeric SMILES

CC(C)(C)NC(=O)C[NH+]1CCN(CC1)CN2C=CN(C2=S)CC3=CC=CC=C3

InChI

InChI=1S/C21H31N5OS/c1-21(2,3)22-19(27)16-23-9-11-24(12-10-23)17-26-14-13-25(20(26)28)15-18-7-5-4-6-8-18/h4-8,13-14H,9-12,15-17H2,1-3H3,(H,22,27)/p+1