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

Systemtic Name: N-(4-chlorophenyl)-4-(3-nitropyridin-1-ium-2-yl)-1,4-diazepane-1-carbothioamide Openeye Name: N-(4-chlorophenyl)-4-(3-nitropyridin-1-ium-2-yl)-1,4-diazepane-1-carbothioamide CAS Name: N-(4-chlorophenyl)-4-(3-nitro-2-pyridin-1-iumyl)-1,4-diazepane-1-carbothioamide IUPAC Name: N-(4-chlorophenyl)-4-(3-nitropyridin-1-ium-2-yl)-1,4-diazepane-1-carbothioamide Traditional Name: N-(4-chlorophenyl)-4-(3-nitropyridin-1-ium-2-yl)-1,4-diazepane-1-carbothioamide Formula: C17H19ClN5O2S+ MolecularWeight: 392.88306

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(C1)C(=S)NC2=CC=C(C=C2)Cl)C3=C(C=CC=[NH+]3)[N+](=O)[O-]

Isomeric SMILES

C1CN(CCN(C1)C(=S)NC2=CC=C(C=C2)Cl)C3=C(C=CC=[NH+]3)[N+](=O)[O-]

InChI

InChI=1S/C17H18ClN5O2S/c18-13-4-6-14(7-5-13)20-17(26)22-10-2-9-21(11-12-22)16-15(23(24)25)3-1-8-19-16/h1,3-8H,2,9-12H2,(H,20,26)/p+1