N-tert-butyl-2-[4-[(2-chloranyl-5-nitro-phenyl)carbamothioyl]piperazin-1-ium-1-yl]ethanamide

Systemtic Name: N-tert-butyl-2-[4-[(2-chloranyl-5-nitro-phenyl)carbamothioyl]piperazin-1-ium-1-yl]ethanamide Openeye Name: N-tert-butyl-2-[4-[(2-chloro-5-nitro-phenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide CAS Name: N-tert-butyl-2-[4-[(2-chloro-5-nitroanilino)-sulfanylidenemethyl]-1-piperazin-1-iumyl]acetamide IUPAC Name: N-tert-butyl-2-[4-[(2-chloro-5-nitrophenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide Traditional Name: N-tert-butyl-2-[4-[(2-chloro-5-nitro-phenyl)thiocarbamoyl]piperazin-1-ium-1-yl]acetamide Formula: C17H25ClN5O3S+ MolecularWeight: 414.9301

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)NC(=O)C[NH+]1CCN(CC1)C(=S)NC2=C(C=CC(=C2)[N+](=O)[O-])Cl

Isomeric SMILES

CC(C)(C)NC(=O)C[NH+]1CCN(CC1)C(=S)NC2=C(C=CC(=C2)[N+](=O)[O-])Cl

InChI

InChI=1S/C17H24ClN5O3S/c1-17(2,3)20-15(24)11-21-6-8-22(9-7-21)16(27)19-14-10-12(23(25)26)4-5-13(14)18/h4-5,10H,6-9,11H2,1-3H3,(H,19,27)(H,20,24)/p+1