N-[(2E)-2-(azepan-1-ium-2-ylidene)-2-nitro-ethanethioyl]benzamide

Systemtic Name: N-[(2E)-2-(azepan-1-ium-2-ylidene)-2-nitro-ethanethioyl]benzamide Openeye Name: N-[(2E)-2-(azepan-1-ium-2-ylidene)-2-nitro-ethanethioyl]benzamide CAS Name: N-[(2E)-2-(2-azepan-1-iumylidene)-2-nitro-1-sulfanylideneethyl]benzamide IUPAC Name: N-[(2E)-2-(azepan-1-ium-2-ylidene)-2-nitroethanethioyl]benzamide Traditional Name: N-[(2E)-2-(azepan-1-ium-2-ylidene)-2-nitro-thioacetyl]benzamide Formula: C15H18N3O3S+ MolecularWeight: 320.38672

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(=C(C(=S)NC(=O)C2=CC=CC=C2)[N+](=O)[O-])[NH2+]CC1

Isomeric SMILES

C1CC/C(=C(/C(=S)NC(=O)C2=CC=CC=C2)\[N+](=O)[O-])/[NH2+]CC1

InChI

InChI=1S/C15H17N3O3S/c19-14(11-7-3-1-4-8-11)17-15(22)13(18(20)21)12-9-5-2-6-10-16-12/h1,3-4,7-8,16H,2,5-6,9-10H2,(H,17,19,22)/p+1/b13-12+