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

Systemtic Name: ethyl 4-[[4-[(3,4-dichlorophenyl)methyl]piperazin-4-ium-1-yl]carbothioylamino]benzoate Openeye Name: ethyl 4-[[4-[(3,4-dichlorophenyl)methyl]piperazin-4-ium-1-carbothioyl]amino]benzoate CAS Name: 4-[[[4-[(3,4-dichlorophenyl)methyl]-1-piperazin-4-iumyl]-sulfanylidenemethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[[4-[(3,4-dichlorophenyl)methyl]piperazin-4-ium-1-carbothioyl]amino]benzoate Traditional Name: 4-[[4-(3,4-dichlorobenzyl)piperazin-4-ium-1-carbothioyl]amino]benzoic acid ethyl ester Formula: C21H24Cl2N3O2S+ MolecularWeight: 453.40516

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H23Cl2N3O2S/c1-2-28-20(27)16-4-6-17(7-5-16)24-21(29)26-11-9-25(10-12-26)14-15-3-8-18(22)19(23)13-15/h3-8,13H,2,9-12,14H2,1H3,(H,24,29)/p+1