N-(3-methylphenyl)-4-(3-nitropyridin-1-ium-2-yl)-1,4-diazepane-1-carbothioamide

Systemtic Name: N-(3-methylphenyl)-4-(3-nitropyridin-1-ium-2-yl)-1,4-diazepane-1-carbothioamide Openeye Name: N-(m-tolyl)-4-(3-nitropyridin-1-ium-2-yl)-1,4-diazepane-1-carbothioamide CAS Name: N-(3-methylphenyl)-4-(3-nitro-2-pyridin-1-iumyl)-1,4-diazepane-1-carbothioamide IUPAC Name: N-(3-methylphenyl)-4-(3-nitropyridin-1-ium-2-yl)-1,4-diazepane-1-carbothioamide Traditional Name: N-(m-tolyl)-4-(3-nitropyridin-1-ium-2-yl)-1,4-diazepane-1-carbothioamide Formula: C18H22N5O2S+ MolecularWeight: 372.46458

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)NC(=S)N2CCCN(CC2)C3=C(C=CC=[NH+]3)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=CC=C1)NC(=S)N2CCCN(CC2)C3=C(C=CC=[NH+]3)[N+](=O)[O-]

InChI

InChI=1S/C18H21N5O2S/c1-14-5-2-6-15(13-14)20-18(26)22-10-4-9-21(11-12-22)17-16(23(24)25)7-3-8-19-17/h2-3,5-8,13H,4,9-12H2,1H3,(H,20,26)/p+1