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

Systemtic Name: methyl 4-[[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]carbothioylamino]benzoate Openeye Name: methyl 4-[[4-[5-(trifluoromethyl)-2-pyridyl]piperazine-1-carbothioyl]amino]benzoate CAS Name: 4-[[sulfanylidene-[4-[5-(trifluoromethyl)-2-pyridinyl]-1-piperazinyl]methyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-[[4-[5-(trifluoromethyl)pyridin-2-yl]piperazine-1-carbothioyl]amino]benzoate Traditional Name: 4-[[4-[5-(trifluoromethyl)-2-pyridyl]piperazine-1-carbothioyl]amino]benzoic acid methyl ester Formula: C19H19F3N4O2S MolecularWeight: 424.43997

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)NC(=S)N2CCN(CC2)C3=NC=C(C=C3)C(F)(F)F

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)NC(=S)N2CCN(CC2)C3=NC=C(C=C3)C(F)(F)F

InChI

InChI=1S/C19H19F3N4O2S/c1-28-17(27)13-2-5-15(6-3-13)24-18(29)26-10-8-25(9-11-26)16-7-4-14(12-23-16)19(20,21)22/h2-7,12H,8-11H2,1H3,(H,24,29)