ethyl 3-[4-[2-[(4-chlorophenyl)carbamothioylamino]ethyl]piperazin-4-ium-1-yl]-4-methyl-benzoate

Systemtic Name: ethyl 3-[4-[2-[(4-chlorophenyl)carbamothioylamino]ethyl]piperazin-4-ium-1-yl]-4-methyl-benzoate Openeye Name: ethyl 3-[4-[2-[(4-chlorophenyl)carbamothioylamino]ethyl]piperazin-4-ium-1-yl]-4-methyl-benzoate CAS Name: 3-[4-[2-[[(4-chloroanilino)-sulfanylidenemethyl]amino]ethyl]-1-piperazin-4-iumyl]-4-methylbenzoic acid ethyl ester IUPAC Name: ethyl 3-[4-[2-[(4-chlorophenyl)carbamothioylamino]ethyl]piperazin-4-ium-1-yl]-4-methylbenzoate Traditional Name: 3-[4-[2-[(4-chlorophenyl)thiocarbamoylamino]ethyl]piperazin-4-ium-1-yl]-4-methyl-benzoic acid ethyl ester Formula: C23H30ClN4O2S+ MolecularWeight: 462.0279

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC(=C(C=C1)C)N2CC[NH+](CC2)CCNC(=S)NC3=CC=C(C=C3)Cl

Isomeric SMILES

CCOC(=O)C1=CC(=C(C=C1)C)N2CC[NH+](CC2)CCNC(=S)NC3=CC=C(C=C3)Cl

InChI

InChI=1S/C23H29ClN4O2S/c1-3-30-22(29)18-5-4-17(2)21(16-18)28-14-12-27(13-15-28)11-10-25-23(31)26-20-8-6-19(24)7-9-20/h4-9,16H,3,10-15H2,1-2H3,(H2,25,26,31)/p+1