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

Systemtic Name: N-pyridin-3-yl-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepane-1-carbothioamide Openeye Name: N-(3-pyridyl)-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepane-1-carbothioamide CAS Name: N-(3-pyridinyl)-4-[5-(trifluoromethyl)-2-pyridin-1-iumyl]-1,4-diazepane-1-carbothioamide IUPAC Name: N-pyridin-3-yl-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepane-1-carbothioamide Traditional Name: N-(3-pyridyl)-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepane-1-carbothioamide Formula: C17H19F3N5S+ MolecularWeight: 382.42647

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H18F3N5S/c18-17(19,20)13-4-5-15(22-11-13)24-7-2-8-25(10-9-24)16(26)23-14-3-1-6-21-12-14/h1,3-6,11-12H,2,7-10H2,(H,23,26)/p+1