tert-butyl 4-[[3-(trifluoromethyl)phenyl]carbamothioyl]-1,4-diazepane-1-carboxylate

Systemtic Name: tert-butyl 4-[[3-(trifluoromethyl)phenyl]carbamothioyl]-1,4-diazepane-1-carboxylate Openeye Name: tert-butyl 4-[[3-(trifluoromethyl)phenyl]carbamothioyl]-1,4-diazepane-1-carboxylate CAS Name: 4-[sulfanylidene-[3-(trifluoromethyl)anilino]methyl]-1,4-diazepane-1-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-[[3-(trifluoromethyl)phenyl]carbamothioyl]-1,4-diazepane-1-carboxylate Traditional Name: 4-[[3-(trifluoromethyl)phenyl]thiocarbamoyl]-1,4-diazepane-1-carboxylic acid tert-butyl ester Formula: C18H24F3N3O2S MolecularWeight: 403.46227

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CCCN(CC1)C(=S)NC2=CC=CC(=C2)C(F)(F)F

Isomeric SMILES

CC(C)(C)OC(=O)N1CCCN(CC1)C(=S)NC2=CC=CC(=C2)C(F)(F)F

InChI

InChI=1S/C18H24F3N3O2S/c1-17(2,3)26-16(25)24-9-5-8-23(10-11-24)15(27)22-14-7-4-6-13(12-14)18(19,20)21/h4,6-7,12H,5,8-11H2,1-3H3,(H,22,27)