4-[(1-azabicyclo[2.2.2]octan-3-ylcarbamothioylhydrazinylidene)methyl]benzoic acid

Systemtic Name: 4-[(1-azabicyclo[2.2.2]octan-3-ylcarbamothioylhydrazinylidene)methyl]benzoic acid Openeye Name: 4-[(quinuclidin-3-ylcarbamothioylhydrazono)methyl]benzoic acid CAS Name: 4-[[[(1-azabicyclo[2.2.2]octan-3-ylamino)-sulfanylidenemethyl]hydrazinylidene]methyl]benzoic acid IUPAC Name: 4-[(1-azabicyclo[2.2.2]octan-3-ylcarbamothioylhydrazinylidene)methyl]benzoic acid Traditional Name: 4-[(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=C(C=C3)C(=O)O

Isomeric SMILES

C1CN2CCC1C(C2)NC(=S)NN=CC3=CC=C(C=C3)C(=O)O

InChI

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