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

Systemtic Name: methyl 4-[[1-(phenylmethyl)piperidin-1-ium-4-yl]carbamothioylamino]butanoate Openeye Name: methyl 4-[(1-benzylpiperidin-1-ium-4-yl)carbamothioylamino]butanoate CAS Name: 4-[[[[1-(phenylmethyl)-4-piperidin-1-iumyl]amino]-sulfanylidenemethyl]amino]butanoic acid methyl ester IUPAC Name: methyl 4-[(1-benzylpiperidin-1-ium-4-yl)carbamothioylamino]butanoate Traditional Name: 4-[(1-benzylpiperidin-1-ium-4-yl)thiocarbamoylamino]butyric acid methyl ester Formula: C18H28N3O2S+ MolecularWeight: 350.49882

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CCCNC(=S)NC1CC[NH+](CC1)CC2=CC=CC=C2

Isomeric SMILES

COC(=O)CCCNC(=S)NC1CC[NH+](CC1)CC2=CC=CC=C2

InChI

InChI=1S/C18H27N3O2S/c1-23-17(22)8-5-11-19-18(24)20-16-9-12-21(13-10-16)14-15-6-3-2-4-7-15/h2-4,6-7,16H,5,8-14H2,1H3,(H2,19,20,24)/p+1