2-(2-carbamothioyl-1-piperazin-1-yl-6-pyridin-3-yl-piperidin-1-ium-1-yl)ethanoate

Systemtic Name: 2-(2-carbamothioyl-1-piperazin-1-yl-6-pyridin-3-yl-piperidin-1-ium-1-yl)ethanoate Openeye Name: 2-[2-carbamothioyl-1-piperazin-1-yl-6-(3-pyridyl)piperidin-1-ium-1-yl]acetate CAS Name: 2-[2-carbamothioyl-1-(1-piperazinyl)-6-(3-pyridinyl)-1-piperidin-1-iumyl]acetate IUPAC Name: 2-(2-carbamothioyl-1-piperazin-1-yl-6-pyridin-3-ylpiperidin-1-ium-1-yl)acetate Traditional Name: 2-[1-piperazino-2-(3-pyridyl)-6-thiocarbamoyl-piperidin-1-ium-1-yl]acetate Formula: C17H25N5O2S MolecularWeight: 363.4777

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Descriptors Computed from Structure

Canonical SMILES:

C1CC([N+](C(C1)C(=S)N)(CC(=O)[O-])N2CCNCC2)C3=CN=CC=C3

Isomeric SMILES

C1CC([N+](C(C1)C(=S)N)(CC(=O)[O-])N2CCNCC2)C3=CN=CC=C3

InChI

InChI=1S/C17H25N5O2S/c18-17(25)15-5-1-4-14(13-3-2-6-20-11-13)22(15,12-16(23)24)21-9-7-19-8-10-21/h2-3,6,11,14-15,19H,1,4-5,7-10,12H2,(H2-,18,23,24,25)