ethyl 2-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Systemtic Name: ethyl 2-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: ethyl 2-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]carbamothioylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[[4-(1-piperidin-1-iumylmethyl)anilino]-sulfanylidenemethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid ethyl ester IUPAC Name: ethyl 2-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]thiocarbamoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid ethyl ester Formula: C24H32N3O2S2+ MolecularWeight: 458.65978

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC2=C1CCCC2)NC(=S)NC3=CC=C(C=C3)C[NH+]4CCCCC4

Isomeric SMILES

CCOC(=O)C1=C(SC2=C1CCCC2)NC(=S)NC3=CC=C(C=C3)C[NH+]4CCCCC4

InChI

InChI=1S/C24H31N3O2S2/c1-2-29-23(28)21-19-8-4-5-9-20(19)31-22(21)26-24(30)25-18-12-10-17(11-13-18)16-27-14-6-3-7-15-27/h10-13H,2-9,14-16H2,1H3,(H2,25,26,30)/p+1