N-(2,4-dimethylphenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide

Systemtic Name: N-(2,4-dimethylphenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide Openeye Name: N-(2,4-dimethylphenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide CAS Name: N-(2,4-dimethylphenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide IUPAC Name: N-(2,4-dimethylphenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide Traditional Name: N-(2,4-dimethylphenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide Formula: C21H23F3N4O2S MolecularWeight: 452.49313

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)NC(=S)N2CCCN(CC2)C3=C(C=C(C=C3)C(F)(F)F)[N+](=O)[O-])C

Isomeric SMILES

CC1=CC(=C(C=C1)NC(=S)N2CCCN(CC2)C3=C(C=C(C=C3)C(F)(F)F)[N+](=O)[O-])C

InChI

InChI=1S/C21H23F3N4O2S/c1-14-4-6-17(15(2)12-14)25-20(31)27-9-3-8-26(10-11-27)18-7-5-16(21(22,23)24)13-19(18)28(29)30/h4-7,12-13H,3,8-11H2,1-2H3,(H,25,31)