ethyl 4-[[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]carbothioylamino]benzoate

Systemtic Name: ethyl 4-[[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]carbothioylamino]benzoate Openeye Name: ethyl 4-[[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbothioyl]amino]benzoate CAS Name: 4-[[[4-[2-methyl-6-(trifluoromethyl)-4-pyrimidinyl]-1-piperazinyl]-sulfanylidenemethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbothioyl]amino]benzoate Traditional Name: 4-[[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbothioyl]amino]benzoic acid ethyl ester Formula: C20H22F3N5O2S MolecularWeight: 453.48119

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H22F3N5O2S/c1-3-30-18(29)14-4-6-15(7-5-14)26-19(31)28-10-8-27(9-11-28)17-12-16(20(21,22)23)24-13(2)25-17/h4-7,12H,3,8-11H2,1-2H3,(H,26,31)