ethyl 4-[(4-pyridin-1-ium-2-ylpiperazin-1-yl)carbothioylamino]benzoate

Systemtic Name: ethyl 4-[(4-pyridin-1-ium-2-ylpiperazin-1-yl)carbothioylamino]benzoate Openeye Name: ethyl 4-[(4-pyridin-1-ium-2-ylpiperazine-1-carbothioyl)amino]benzoate CAS Name: 4-[[[4-(2-pyridin-1-iumyl)-1-piperazinyl]-sulfanylidenemethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[(4-pyridin-1-ium-2-ylpiperazine-1-carbothioyl)amino]benzoate Traditional Name: 4-[(4-pyridin-1-ium-2-ylpiperazine-1-carbothioyl)amino]benzoic acid ethyl ester Formula: C19H23N4O2S+ MolecularWeight: 371.47652

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)NC(=S)N2CCN(CC2)C3=CC=CC=[NH+]3

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=S)N2CCN(CC2)C3=CC=CC=[NH+]3

InChI

InChI=1S/C19H22N4O2S/c1-2-25-18(24)15-6-8-16(9-7-15)21-19(26)23-13-11-22(12-14-23)17-5-3-4-10-20-17/h3-10H,2,11-14H2,1H3,(H,21,26)/p+1