N-(4-methylpiperazin-4-ium-1-yl)carbothioyl-3-nitro-benzamide

Systemtic Name: N-(4-methylpiperazin-4-ium-1-yl)carbothioyl-3-nitro-benzamide Openeye Name: N-(4-methylpiperazin-4-ium-1-carbothioyl)-3-nitro-benzamide CAS Name: N-[(4-methyl-1-piperazin-4-iumyl)-sulfanylidenemethyl]-3-nitrobenzamide IUPAC Name: N-(4-methylpiperazin-4-ium-1-carbothioyl)-3-nitrobenzamide Traditional Name: N-(4-methylpiperazin-4-ium-1-carbothioyl)-3-nitro-benzamide Formula: C13H17N4O3S+ MolecularWeight: 309.36408

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C13H16N4O3S/c1-15-5-7-16(8-6-15)13(21)14-12(18)10-3-2-4-11(9-10)17(19)20/h2-4,9H,5-8H2,1H3,(H,14,18,21)/p+1