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

Systemtic Name: 4-[3-chloranyl-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-pyridin-3-yl-1,4-diazepane-1-carbothioamide Openeye Name: 4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-(3-pyridyl)-1,4-diazepane-1-carbothioamide CAS Name: 4-[3-chloro-5-(trifluoromethyl)-2-pyridin-1-iumyl]-N-(3-pyridinyl)-1,4-diazepane-1-carbothioamide IUPAC Name: 4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-pyridin-3-yl-1,4-diazepane-1-carbothioamide Traditional Name: 4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-(3-pyridyl)-1,4-diazepane-1-carbothioamide Formula: C17H18ClF3N5S+ MolecularWeight: 416.87153

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H17ClF3N5S/c18-14-9-12(17(19,20)21)10-23-15(14)25-5-2-6-26(8-7-25)16(27)24-13-3-1-4-22-11-13/h1,3-4,9-11H,2,5-8H2,(H,24,27)/p+1