2-[(E)-(1-azabicyclo[2.2.2]octan-3-ylcarbamothioylhydrazinylidene)methyl]benzoic acid

Systemtic Name: 2-[(E)-(1-azabicyclo[2.2.2]octan-3-ylcarbamothioylhydrazinylidene)methyl]benzoic acid Openeye Name: 2-[(E)-(quinuclidin-3-ylcarbamothioylhydrazono)methyl]benzoic acid CAS Name: 2-[(E)-[[(1-azabicyclo[2.2.2]octan-3-ylamino)-sulfanylidenemethyl]hydrazinylidene]methyl]benzoic acid IUPAC Name: 2-[(E)-(1-azabicyclo[2.2.2]octan-3-ylcarbamothioylhydrazinylidene)methyl]benzoic acid Traditional Name: 2-[(E)-(quinuclidin-3-ylthiocarbamoylhydrazono)methyl]benzoic acid Formula: C16H20N4O2S MolecularWeight: 332.4206

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Descriptors Computed from Structure

Canonical SMILES:

C1CN2CCC1C(C2)NC(=S)NN=CC3=CC=CC=C3C(=O)O

Isomeric SMILES

C1CN2CCC1C(C2)NC(=S)N/N=C/C3=CC=CC=C3C(=O)O

InChI

InChI=1S/C16H20N4O2S/c21-15(22)13-4-2-1-3-12(13)9-17-19-16(23)18-14-10-20-7-5-11(14)6-8-20/h1-4,9,11,14H,5-8,10H2,(H,21,22)(H2,18,19,23)/b17-9+