methyl 2-[[(2S)-2-(2-morpholin-4-ium-4-ylethyl)piperidin-1-yl]carbothioylamino]benzoate

Systemtic Name: methyl 2-[[(2S)-2-(2-morpholin-4-ium-4-ylethyl)piperidin-1-yl]carbothioylamino]benzoate Openeye Name: methyl 2-[[(2S)-2-(2-morpholin-4-ium-4-ylethyl)piperidine-1-carbothioyl]amino]benzoate CAS Name: 2-[[[(2S)-2-[2-(4-morpholin-4-iumyl)ethyl]-1-piperidinyl]-sulfanylidenemethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 2-[[(2S)-2-(2-morpholin-4-ium-4-ylethyl)piperidine-1-carbothioyl]amino]benzoate Traditional Name: 2-[[(2S)-2-(2-morpholin-4-ium-4-ylethyl)piperidine-1-carbothioyl]amino]benzoic acid methyl ester Formula: C20H30N3O3S+ MolecularWeight: 392.5355

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=CC=C1NC(=S)N2CCCCC2CC[NH+]3CCOCC3

Isomeric SMILES

COC(=O)C1=CC=CC=C1NC(=S)N2CCCC[C@H]2CC[NH+]3CCOCC3

InChI

InChI=1S/C20H29N3O3S/c1-25-19(24)17-7-2-3-8-18(17)21-20(27)23-10-5-4-6-16(23)9-11-22-12-14-26-15-13-22/h2-3,7-8,16H,4-6,9-15H2,1H3,(H,21,27)/p+1/t16-/m0/s1