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

Systemtic Name: N-cyclohexyl-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepane-1-carbothioamide Openeye Name: N-cyclohexyl-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepane-1-carbothioamide CAS Name: N-cyclohexyl-4-[5-(trifluoromethyl)-2-pyridin-1-iumyl]-1,4-diazepane-1-carbothioamide IUPAC Name: N-cyclohexyl-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepane-1-carbothioamide Traditional Name: N-cyclohexyl-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepane-1-carbothioamide Formula: C18H26F3N4S+ MolecularWeight: 387.48605

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)NC(=S)N2CCCN(CC2)C3=[NH+]C=C(C=C3)C(F)(F)F

Isomeric SMILES

C1CCC(CC1)NC(=S)N2CCCN(CC2)C3=[NH+]C=C(C=C3)C(F)(F)F

InChI

InChI=1S/C18H25F3N4S/c19-18(20,21)14-7-8-16(22-13-14)24-9-4-10-25(12-11-24)17(26)23-15-5-2-1-3-6-15/h7-8,13,15H,1-6,9-12H2,(H,23,26)/p+1