tert-butyl 4-[[2,4-bis(fluoranyl)phenyl]carbamothioyl]-1,4-diazepane-1-carboxylate

Systemtic Name: tert-butyl 4-[[2,4-bis(fluoranyl)phenyl]carbamothioyl]-1,4-diazepane-1-carboxylate Openeye Name: tert-butyl 4-[(2,4-difluorophenyl)carbamothioyl]-1,4-diazepane-1-carboxylate CAS Name: 4-[(2,4-difluoroanilino)-sulfanylidenemethyl]-1,4-diazepane-1-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-[(2,4-difluorophenyl)carbamothioyl]-1,4-diazepane-1-carboxylate Traditional Name: 4-[(2,4-difluorophenyl)thiocarbamoyl]-1,4-diazepane-1-carboxylic acid tert-butyl ester Formula: C17H23F2N3O2S MolecularWeight: 371.445226

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H23F2N3O2S/c1-17(2,3)24-16(23)22-8-4-7-21(9-10-22)15(25)20-14-6-5-12(18)11-13(14)19/h5-6,11H,4,7-10H2,1-3H3,(H,20,25)