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

Systemtic Name: N-(4-cyanophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide Openeye Name: N-(4-cyanophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide CAS Name: N-(4-cyanophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide IUPAC Name: N-(4-cyanophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide Traditional Name: N-(4-cyanophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carbothioamide Formula: C20H18F3N5O2S MolecularWeight: 449.44943

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(C1)C(=S)NC2=CC=C(C=C2)C#N)C3=C(C=C(C=C3)C(F)(F)F)[N+](=O)[O-]

Isomeric SMILES

C1CN(CCN(C1)C(=S)NC2=CC=C(C=C2)C#N)C3=C(C=C(C=C3)C(F)(F)F)[N+](=O)[O-]

InChI

InChI=1S/C20H18F3N5O2S/c21-20(22,23)15-4-7-17(18(12-15)28(29)30)26-8-1-9-27(11-10-26)19(31)25-16-5-2-14(13-24)3-6-16/h2-7,12H,1,8-11H2,(H,25,31)