4-ethoxy-N-[[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]-3-nitro-benzamide

Systemtic Name: 4-ethoxy-N-[[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]-3-nitro-benzamide Openeye Name: 4-ethoxy-N-[[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]-3-nitro-benzamide CAS Name: 4-ethoxy-N-[[4-(4-ethyl-1-piperazin-4-iumyl)anilino]-sulfanylidenemethyl]-3-nitrobenzamide IUPAC Name: 4-ethoxy-N-[[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]-3-nitrobenzamide Traditional Name: 4-ethoxy-N-[[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]thiocarbamoyl]-3-nitro-benzamide Formula: C22H28N5O4S+ MolecularWeight: 458.55382

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Descriptors Computed from Structure

Canonical SMILES:

CC[NH+]1CCN(CC1)C2=CC=C(C=C2)NC(=S)NC(=O)C3=CC(=C(C=C3)OCC)[N+](=O)[O-]

Isomeric SMILES

CC[NH+]1CCN(CC1)C2=CC=C(C=C2)NC(=S)NC(=O)C3=CC(=C(C=C3)OCC)[N+](=O)[O-]

InChI

InChI=1S/C22H27N5O4S/c1-3-25-11-13-26(14-12-25)18-8-6-17(7-9-18)23-22(32)24-21(28)16-5-10-20(31-4-2)19(15-16)27(29)30/h5-10,15H,3-4,11-14H2,1-2H3,(H2,23,24,28,32)/p+1