ethyl 4-[[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]carbothioylamino]benzoate

Systemtic Name: ethyl 4-[[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]carbothioylamino]benzoate Openeye Name: ethyl 4-[[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-carbothioyl]amino]benzoate CAS Name: 4-[[[4-[(3-methoxyphenyl)methyl]-1-piperazin-4-iumyl]-sulfanylidenemethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-carbothioyl]amino]benzoate Traditional Name: 4-[(4-m-anisylpiperazin-4-ium-1-carbothioyl)amino]benzoic acid ethyl ester Formula: C22H28N3O3S+ MolecularWeight: 414.54102

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)NC(=S)N2CC[NH+](CC2)CC3=CC(=CC=C3)OC

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=S)N2CC[NH+](CC2)CC3=CC(=CC=C3)OC

InChI

InChI=1S/C22H27N3O3S/c1-3-28-21(26)18-7-9-19(10-8-18)23-22(29)25-13-11-24(12-14-25)16-17-5-4-6-20(15-17)27-2/h4-10,15H,3,11-14,16H2,1-2H3,(H,23,29)/p+1