methyl 4-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]carbothioylamino]butanoate

Systemtic Name: methyl 4-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]carbothioylamino]butanoate Openeye Name: methyl 4-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbothioyl]amino]butanoate CAS Name: 4-[[sulfanylidene-[4-[5-(trifluoromethyl)-2-pyridin-1-iumyl]-1-piperazinyl]methyl]amino]butanoic acid methyl ester IUPAC Name: methyl 4-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbothioyl]amino]butanoate Traditional Name: 4-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbothioyl]amino]butyric acid methyl ester Formula: C16H22F3N4O2S+ MolecularWeight: 391.43169

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CCCNC(=S)N1CCN(CC1)C2=[NH+]C=C(C=C2)C(F)(F)F

Isomeric SMILES

COC(=O)CCCNC(=S)N1CCN(CC1)C2=[NH+]C=C(C=C2)C(F)(F)F

InChI

InChI=1S/C16H21F3N4O2S/c1-25-14(24)3-2-6-20-15(26)23-9-7-22(8-10-23)13-5-4-12(11-21-13)16(17,18)19/h4-5,11H,2-3,6-10H2,1H3,(H,20,26)/p+1