N-[2-chloranyl-5-(trifluoromethyl)phenyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbothioamide

Systemtic Name: N-[2-chloranyl-5-(trifluoromethyl)phenyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbothioamide Openeye Name: N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(3-pyridylmethyl)-1,4-diazepane-1-carbothioamide CAS Name: N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(3-pyridinylmethyl)-1,4-diazepane-1-carbothioamide IUPAC Name: N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbothioamide Traditional Name: N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(3-pyridylmethyl)-1,4-diazepane-1-carbothioamide Formula: C19H20ClF3N4S MolecularWeight: 428.90211

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(C1)C(=S)NC2=C(C=CC(=C2)C(F)(F)F)Cl)CC3=CN=CC=C3

Isomeric SMILES

C1CN(CCN(C1)C(=S)NC2=C(C=CC(=C2)C(F)(F)F)Cl)CC3=CN=CC=C3

InChI

InChI=1S/C19H20ClF3N4S/c20-16-5-4-15(19(21,22)23)11-17(16)25-18(28)27-8-2-7-26(9-10-27)13-14-3-1-6-24-12-14/h1,3-6,11-12H,2,7-10,13H2,(H,25,28)