ethyl 4-[[(2S)-2-(4-methylpiperazin-4-ium-1-yl)-2-thiophen-2-yl-ethyl]carbamothioylamino]benzoate

Systemtic Name: ethyl 4-[[(2S)-2-(4-methylpiperazin-4-ium-1-yl)-2-thiophen-2-yl-ethyl]carbamothioylamino]benzoate Openeye Name: ethyl 4-[[(2S)-2-(4-methylpiperazin-4-ium-1-yl)-2-(2-thienyl)ethyl]carbamothioylamino]benzoate CAS Name: 4-[[[[(2S)-2-(4-methyl-1-piperazin-4-iumyl)-2-thiophen-2-ylethyl]amino]-sulfanylidenemethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[[(2S)-2-(4-methylpiperazin-4-ium-1-yl)-2-thiophen-2-ylethyl]carbamothioylamino]benzoate Traditional Name: 4-[[(2S)-2-(4-methylpiperazin-4-ium-1-yl)-2-(2-thienyl)ethyl]thiocarbamoylamino]benzoic acid ethyl ester Formula: C21H29N4O2S2+ MolecularWeight: 433.61056

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)NC(=S)NCC(C2=CC=CS2)N3CC[NH+](CC3)C

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=S)NC[C@@H](C2=CC=CS2)N3CC[NH+](CC3)C

InChI

InChI=1S/C21H28N4O2S2/c1-3-27-20(26)16-6-8-17(9-7-16)23-21(28)22-15-18(19-5-4-14-29-19)25-12-10-24(2)11-13-25/h4-9,14,18H,3,10-13,15H2,1-2H3,(H2,22,23,28)/p+1/t18-/m0/s1