ethyl 4-[[1-(phenylmethyl)piperidin-1-ium-4-yl]carbamothioylamino]benzoate

Systemtic Name: ethyl 4-[[1-(phenylmethyl)piperidin-1-ium-4-yl]carbamothioylamino]benzoate Openeye Name: ethyl 4-[(1-benzylpiperidin-1-ium-4-yl)carbamothioylamino]benzoate CAS Name: 4-[[[[1-(phenylmethyl)-4-piperidin-1-iumyl]amino]-sulfanylidenemethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[(1-benzylpiperidin-1-ium-4-yl)carbamothioylamino]benzoate Traditional Name: 4-[(1-benzylpiperidin-1-ium-4-yl)thiocarbamoylamino]benzoic acid ethyl ester Formula: C22H28N3O2S+ MolecularWeight: 398.54162

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)NC(=S)NC2CC[NH+](CC2)CC3=CC=CC=C3

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=S)NC2CC[NH+](CC2)CC3=CC=CC=C3

InChI

InChI=1S/C22H27N3O2S/c1-2-27-21(26)18-8-10-19(11-9-18)23-22(28)24-20-12-14-25(15-13-20)16-17-6-4-3-5-7-17/h3-11,20H,2,12-16H2,1H3,(H2,23,24,28)/p+1