4-[[4-[(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)carbonyl]piperazin-1-ium-1-yl]methyl]benzenecarbonitrile

Systemtic Name: 4-[[4-[(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)carbonyl]piperazin-1-ium-1-yl]methyl]benzenecarbonitrile Openeye Name: 4-[[4-(3-phenyl-2-thioxo-1H-imidazole-4-carbonyl)piperazin-1-ium-1-yl]methyl]benzonitrile CAS Name: 4-[[4-[oxo-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methyl]-1-piperazin-1-iumyl]methyl]benzonitrile IUPAC Name: 4-[[4-(3-phenyl-2-sulfanylidene-1H-imidazole-4-carbonyl)piperazin-1-ium-1-yl]methyl]benzonitrile Traditional Name: 4-[[4-(3-phenyl-2-thioxo-4-imidazoline-4-carbonyl)piperazin-1-ium-1-yl]methyl]benzonitrile Formula: C22H22N5OS+ MolecularWeight: 404.50798

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=C(C=C2)C#N)C(=O)C3=CNC(=S)N3C4=CC=CC=C4

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=C(C=C2)C#N)C(=O)C3=CNC(=S)N3C4=CC=CC=C4

InChI

InChI=1S/C22H21N5OS/c23-14-17-6-8-18(9-7-17)16-25-10-12-26(13-11-25)21(28)20-15-24-22(29)27(20)19-4-2-1-3-5-19/h1-9,15H,10-13,16H2,(H,24,29)/p+1