N-(2-chloranyl-5-nitro-phenyl)-4-(pyridin-4-ylmethyl)piperazin-4-ium-1-carbothioamide

Systemtic Name: N-(2-chloranyl-5-nitro-phenyl)-4-(pyridin-4-ylmethyl)piperazin-4-ium-1-carbothioamide Openeye Name: N-(2-chloro-5-nitro-phenyl)-4-(4-pyridylmethyl)piperazin-4-ium-1-carbothioamide CAS Name: N-(2-chloro-5-nitrophenyl)-4-(pyridin-4-ylmethyl)-1-piperazin-4-iumcarbothioamide IUPAC Name: N-(2-chloro-5-nitrophenyl)-4-(pyridin-4-ylmethyl)piperazin-4-ium-1-carbothioamide Traditional Name: N-(2-chloro-5-nitro-phenyl)-4-(4-pyridylmethyl)piperazin-4-ium-1-carbothioamide Formula: C17H19ClN5O2S+ MolecularWeight: 392.88306

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=NC=C2)C(=S)NC3=C(C=CC(=C3)[N+](=O)[O-])Cl

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=NC=C2)C(=S)NC3=C(C=CC(=C3)[N+](=O)[O-])Cl

InChI

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