N-[2-chloranyl-5-(trifluoromethyl)phenyl]-4-(pyridin-4-ylmethyl)piperazin-4-ium-1-carbothioamide

Systemtic Name: N-[2-chloranyl-5-(trifluoromethyl)phenyl]-4-(pyridin-4-ylmethyl)piperazin-4-ium-1-carbothioamide Openeye Name: N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(4-pyridylmethyl)piperazin-4-ium-1-carbothioamide CAS Name: N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(pyridin-4-ylmethyl)-1-piperazin-4-iumcarbothioamide IUPAC Name: N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(pyridin-4-ylmethyl)piperazin-4-ium-1-carbothioamide Traditional Name: N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(4-pyridylmethyl)piperazin-4-ium-1-carbothioamide Formula: C18H19ClF3N4S+ MolecularWeight: 415.88347

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=NC=C2)C(=S)NC3=C(C=CC(=C3)C(F)(F)F)Cl

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=NC=C2)C(=S)NC3=C(C=CC(=C3)C(F)(F)F)Cl

InChI

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