4-(5-nitropyridin-1-ium-2-yl)-N-phenyl-1,4-diazepane-1-carbothioamide

Systemtic Name: 4-(5-nitropyridin-1-ium-2-yl)-N-phenyl-1,4-diazepane-1-carbothioamide Openeye Name: 4-(5-nitropyridin-1-ium-2-yl)-N-phenyl-1,4-diazepane-1-carbothioamide CAS Name: 4-(5-nitro-2-pyridin-1-iumyl)-N-phenyl-1,4-diazepane-1-carbothioamide IUPAC Name: 4-(5-nitropyridin-1-ium-2-yl)-N-phenyl-1,4-diazepane-1-carbothioamide Traditional Name: 4-(5-nitropyridin-1-ium-2-yl)-N-phenyl-1,4-diazepane-1-carbothioamide Formula: C17H20N5O2S+ MolecularWeight: 358.438

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(C1)C(=S)NC2=CC=CC=C2)C3=[NH+]C=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

C1CN(CCN(C1)C(=S)NC2=CC=CC=C2)C3=[NH+]C=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C17H19N5O2S/c23-22(24)15-7-8-16(18-13-15)20-9-4-10-21(12-11-20)17(25)19-14-5-2-1-3-6-14/h1-3,5-8,13H,4,9-12H2,(H,19,25)/p+1