(E)-but-2-enedioic acid; 1-[3-(1-methylpiperidin-4-yl)carbonylphenyl]-3-[2-(trifluoromethyloxy)phenyl]thiourea

Systemtic Name: (E)-but-2-enedioic acid; 1-[3-(1-methylpiperidin-4-yl)carbonylphenyl]-3-[2-(trifluoromethyloxy)phenyl]thiourea Openeye Name: fumaric acid; 1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-3-[2-(trifluoromethoxy)phenyl]thiourea CAS Name: (E)-2-butenedioic acid; 1-[3-[(1-methyl-4-piperidinyl)-oxomethyl]phenyl]-3-[2-(trifluoromethoxy)phenyl]thiourea IUPAC Name: (E)-but-2-enedioic acid; 1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-3-[2-(trifluoromethoxy)phenyl]thiourea Traditional Name: fumaric acid; 1-[3-(1-methylisonipecotoyl)phenyl]-3-[2-(trifluoromethoxy)phenyl]thiourea Formula: C25H26F3N3O6S MolecularWeight: 553.55065

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Descriptors Computed from Structure

Canonical SMILES:

CN1CCC(CC1)C(=O)C2=CC(=CC=C2)NC(=S)NC3=CC=CC=C3OC(F)(F)F.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CN1CCC(CC1)C(=O)C2=CC(=CC=C2)NC(=S)NC3=CC=CC=C3OC(F)(F)F.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C21H22F3N3O2S.C4H4O4/c1-27-11-9-14(10-12-27)19(28)15-5-4-6-16(13-15)25-20(30)26-17-7-2-3-8-18(17)29-21(22,23)24;5-3(6)1-2-4(7)8/h2-8,13-14H,9-12H2,1H3,(H2,25,26,30);1-2H,(H,5,6)(H,7,8)/b;2-1+