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

Systemtic Name: 4-[3-chloranyl-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-phenyl-1,4-diazepane-1-carbothioamide Openeye Name: 4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-phenyl-1,4-diazepane-1-carbothioamide CAS Name: 4-[3-chloro-5-(trifluoromethyl)-2-pyridin-1-iumyl]-N-phenyl-1,4-diazepane-1-carbothioamide IUPAC Name: 4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-phenyl-1,4-diazepane-1-carbothioamide Traditional Name: 4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-phenyl-1,4-diazepane-1-carbothioamide Formula: C18H19ClF3N4S+ MolecularWeight: 415.88347

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(C1)C(=S)NC2=CC=CC=C2)C3=C(C=C(C=[NH+]3)C(F)(F)F)Cl

Isomeric SMILES

C1CN(CCN(C1)C(=S)NC2=CC=CC=C2)C3=C(C=C(C=[NH+]3)C(F)(F)F)Cl

InChI

InChI=1S/C18H18ClF3N4S/c19-15-11-13(18(20,21)22)12-23-16(15)25-7-4-8-26(10-9-25)17(27)24-14-5-2-1-3-6-14/h1-3,5-6,11-12H,4,7-10H2,(H,24,27)/p+1