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

Systemtic Name: N-[2-chloranyl-5-(trifluoromethyl)phenyl]-4-(2-pyridin-4-ylethyl)piperazin-4-ium-1-carbothioamide Openeye Name: N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[2-(4-pyridyl)ethyl]piperazin-4-ium-1-carbothioamide CAS Name: N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(2-pyridin-4-ylethyl)-1-piperazin-4-iumcarbothioamide IUPAC Name: N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(2-pyridin-4-ylethyl)piperazin-4-ium-1-carbothioamide Traditional Name: N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[2-(4-pyridyl)ethyl]piperazin-4-ium-1-carbothioamide Formula: C19H21ClF3N4S+ MolecularWeight: 429.91005

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CCC2=CC=NC=C2)C(=S)NC3=C(C=CC(=C3)C(F)(F)F)Cl

Isomeric SMILES

C1CN(CC[NH+]1CCC2=CC=NC=C2)C(=S)NC3=C(C=CC(=C3)C(F)(F)F)Cl

InChI

InChI=1S/C19H20ClF3N4S/c20-16-2-1-15(19(21,22)23)13-17(16)25-18(28)27-11-9-26(10-12-27)8-5-14-3-6-24-7-4-14/h1-4,6-7,13H,5,8-12H2,(H,25,28)/p+1