ethyl 4-[4-[2-[(2,3-dimethylphenyl)carbamothioylamino]ethyl]piperazin-4-ium-1-yl]benzoate

Systemtic Name: ethyl 4-[4-[2-[(2,3-dimethylphenyl)carbamothioylamino]ethyl]piperazin-4-ium-1-yl]benzoate Openeye Name: ethyl 4-[4-[2-[(2,3-dimethylphenyl)carbamothioylamino]ethyl]piperazin-4-ium-1-yl]benzoate CAS Name: 4-[4-[2-[[(2,3-dimethylanilino)-sulfanylidenemethyl]amino]ethyl]-1-piperazin-4-iumyl]benzoic acid ethyl ester IUPAC Name: ethyl 4-[4-[2-[(2,3-dimethylphenyl)carbamothioylamino]ethyl]piperazin-4-ium-1-yl]benzoate Traditional Name: 4-[4-[2-[(2,3-dimethylphenyl)thiocarbamoylamino]ethyl]piperazin-4-ium-1-yl]benzoic acid ethyl ester Formula: C24H33N4O2S+ MolecularWeight: 441.60942

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)N2CC[NH+](CC2)CCNC(=S)NC3=CC=CC(=C3C)C

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)N2CC[NH+](CC2)CCNC(=S)NC3=CC=CC(=C3C)C

InChI

InChI=1S/C24H32N4O2S/c1-4-30-23(29)20-8-10-21(11-9-20)28-16-14-27(15-17-28)13-12-25-24(31)26-22-7-5-6-18(2)19(22)3/h5-11H,4,12-17H2,1-3H3,(H2,25,26,31)/p+1