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

Systemtic Name: methyl 4-[[1-(phenylmethyl)piperidin-1-ium-4-yl]carbamothioylamino]benzoate Openeye Name: methyl 4-[(1-benzylpiperidin-1-ium-4-yl)carbamothioylamino]benzoate CAS Name: 4-[[[[1-(phenylmethyl)-4-piperidin-1-iumyl]amino]-sulfanylidenemethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-[(1-benzylpiperidin-1-ium-4-yl)carbamothioylamino]benzoate Traditional Name: 4-[(1-benzylpiperidin-1-ium-4-yl)thiocarbamoylamino]benzoic acid methyl ester Formula: C21H26N3O2S+ MolecularWeight: 384.51504

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H25N3O2S/c1-26-20(25)17-7-9-18(10-8-17)22-21(27)23-19-11-13-24(14-12-19)15-16-5-3-2-4-6-16/h2-10,19H,11-15H2,1H3,(H2,22,23,27)/p+1