N-(3-chloranyl-2-methyl-phenyl)-4-(5-nitropyridin-1-ium-2-yl)piperazine-1-carbothioamide

Systemtic Name: N-(3-chloranyl-2-methyl-phenyl)-4-(5-nitropyridin-1-ium-2-yl)piperazine-1-carbothioamide Openeye Name: N-(3-chloro-2-methyl-phenyl)-4-(5-nitropyridin-1-ium-2-yl)piperazine-1-carbothioamide CAS Name: N-(3-chloro-2-methylphenyl)-4-(5-nitro-2-pyridin-1-iumyl)-1-piperazinecarbothioamide IUPAC Name: N-(3-chloro-2-methylphenyl)-4-(5-nitropyridin-1-ium-2-yl)piperazine-1-carbothioamide Traditional Name: N-(3-chloro-2-methyl-phenyl)-4-(5-nitropyridin-1-ium-2-yl)piperazine-1-carbothioamide Formula: C17H19ClN5O2S+ MolecularWeight: 392.88306

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC=C1Cl)NC(=S)N2CCN(CC2)C3=[NH+]C=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=CC=C1Cl)NC(=S)N2CCN(CC2)C3=[NH+]C=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C17H18ClN5O2S/c1-12-14(18)3-2-4-15(12)20-17(26)22-9-7-21(8-10-22)16-6-5-13(11-19-16)23(24)25/h2-6,11H,7-10H2,1H3,(H,20,26)/p+1