N-(4-chloranyl-2-methyl-phenyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioamide

Systemtic Name: N-(4-chloranyl-2-methyl-phenyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioamide Openeye Name: N-(4-chloro-2-methyl-phenyl)-4-[(E)-cinnamyl]piperazin-4-ium-1-carbothioamide CAS Name: N-(4-chloro-2-methylphenyl)-4-[(E)-3-phenylprop-2-enyl]-1-piperazin-4-iumcarbothioamide IUPAC Name: N-(4-chloro-2-methylphenyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioamide Traditional Name: N-(4-chloro-2-methyl-phenyl)-4-[(E)-cinnamyl]piperazin-4-ium-1-carbothioamide Formula: C21H25ClN3S+ MolecularWeight: 386.9613

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)Cl)NC(=S)N2CC[NH+](CC2)CC=CC3=CC=CC=C3

Isomeric SMILES

CC1=C(C=CC(=C1)Cl)NC(=S)N2CC[NH+](CC2)C/C=C/C3=CC=CC=C3

InChI

InChI=1S/C21H24ClN3S/c1-17-16-19(22)9-10-20(17)23-21(26)25-14-12-24(13-15-25)11-5-8-18-6-3-2-4-7-18/h2-10,16H,11-15H2,1H3,(H,23,26)/p+1/b8-5+