N-(4-nitrophenyl)-4-(pyridin-4-ylmethyl)piperazin-4-ium-1-carbothioamide

Systemtic Name: N-(4-nitrophenyl)-4-(pyridin-4-ylmethyl)piperazin-4-ium-1-carbothioamide Openeye Name: N-(4-nitrophenyl)-4-(4-pyridylmethyl)piperazin-4-ium-1-carbothioamide CAS Name: N-(4-nitrophenyl)-4-(pyridin-4-ylmethyl)-1-piperazin-4-iumcarbothioamide IUPAC Name: N-(4-nitrophenyl)-4-(pyridin-4-ylmethyl)piperazin-4-ium-1-carbothioamide Traditional Name: N-(4-nitrophenyl)-4-(4-pyridylmethyl)piperazin-4-ium-1-carbothioamide Formula: C17H20N5O2S+ MolecularWeight: 358.438

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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