ethyl 4-[[(phenylmethyl)-(pyridin-1-ium-2-ylmethyl)carbamothioyl]amino]benzoate

Systemtic Name: ethyl 4-[[(phenylmethyl)-(pyridin-1-ium-2-ylmethyl)carbamothioyl]amino]benzoate Openeye Name: ethyl 4-[[benzyl(pyridin-1-ium-2-ylmethyl)carbamothioyl]amino]benzoate CAS Name: 4-[[[(phenylmethyl)-(2-pyridin-1-iumylmethyl)amino]-sulfanylidenemethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[[benzyl(pyridin-1-ium-2-ylmethyl)carbamothioyl]amino]benzoate Traditional Name: 4-[[benzyl(pyridin-1-ium-2-ylmethyl)thiocarbamoyl]amino]benzoic acid ethyl ester Formula: C23H24N3O2S+ MolecularWeight: 406.52056

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)NC(=S)N(CC2=CC=CC=C2)CC3=CC=CC=[NH+]3

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=S)N(CC2=CC=CC=C2)CC3=CC=CC=[NH+]3

InChI

InChI=1S/C23H23N3O2S/c1-2-28-22(27)19-11-13-20(14-12-19)25-23(29)26(16-18-8-4-3-5-9-18)17-21-10-6-7-15-24-21/h3-15H,2,16-17H2,1H3,(H,25,29)/p+1