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

Systemtic Name: N-(phenylmethyl)-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepane-1-carbothioamide Openeye Name: N-benzyl-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepane-1-carbothioamide CAS Name: N-(phenylmethyl)-4-[5-(trifluoromethyl)-2-pyridin-1-iumyl]-1,4-diazepane-1-carbothioamide IUPAC Name: N-benzyl-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepane-1-carbothioamide Traditional Name: N-benzyl-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepane-1-carbothioamide Formula: C19H22F3N4S+ MolecularWeight: 395.46499

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(C1)C(=S)NCC2=CC=CC=C2)C3=[NH+]C=C(C=C3)C(F)(F)F

Isomeric SMILES

C1CN(CCN(C1)C(=S)NCC2=CC=CC=C2)C3=[NH+]C=C(C=C3)C(F)(F)F

InChI

InChI=1S/C19H21F3N4S/c20-19(21,22)16-7-8-17(23-14-16)25-9-4-10-26(12-11-25)18(27)24-13-15-5-2-1-3-6-15/h1-3,5-8,14H,4,9-13H2,(H,24,27)/p+1