ethyl 4-[[1-(thiophen-2-ylmethyl)piperidin-1-ium-4-yl]methylcarbamothioylamino]benzoate

Systemtic Name: ethyl 4-[[1-(thiophen-2-ylmethyl)piperidin-1-ium-4-yl]methylcarbamothioylamino]benzoate Openeye Name: ethyl 4-[[1-(2-thienylmethyl)piperidin-1-ium-4-yl]methylcarbamothioylamino]benzoate CAS Name: 4-[[sulfanylidene-[[1-(thiophen-2-ylmethyl)-4-piperidin-1-iumyl]methylamino]methyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[[1-(thiophen-2-ylmethyl)piperidin-1-ium-4-yl]methylcarbamothioylamino]benzoate Traditional Name: 4-[[1-(2-thenyl)piperidin-1-ium-4-yl]methylthiocarbamoylamino]benzoic acid ethyl ester Formula: C21H28N3O2S2+ MolecularWeight: 418.59592

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)NC(=S)NCC2CC[NH+](CC2)CC3=CC=CS3

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=S)NCC2CC[NH+](CC2)CC3=CC=CS3

InChI

InChI=1S/C21H27N3O2S2/c1-2-26-20(25)17-5-7-18(8-6-17)23-21(27)22-14-16-9-11-24(12-10-16)15-19-4-3-13-28-19/h3-8,13,16H,2,9-12,14-15H2,1H3,(H2,22,23,27)/p+1