4-(1,3-benzodioxol-5-ylmethyl)-N-(3-chloranyl-2-methyl-phenyl)piperazin-4-ium-1-carbothioamide

Systemtic Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-(3-chloranyl-2-methyl-phenyl)piperazin-4-ium-1-carbothioamide Openeye Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-(3-chloro-2-methyl-phenyl)piperazin-4-ium-1-carbothioamide CAS Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-(3-chloro-2-methylphenyl)-1-piperazin-4-iumcarbothioamide IUPAC Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-(3-chloro-2-methylphenyl)piperazin-4-ium-1-carbothioamide Traditional Name: N-(3-chloro-2-methyl-phenyl)-4-piperonyl-piperazin-4-ium-1-carbothioamide Formula: C20H23ClN3O2S+ MolecularWeight: 404.93352

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC=C1Cl)NC(=S)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4

Isomeric SMILES

CC1=C(C=CC=C1Cl)NC(=S)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C20H22ClN3O2S/c1-14-16(21)3-2-4-17(14)22-20(27)24-9-7-23(8-10-24)12-15-5-6-18-19(11-15)26-13-25-18/h2-6,11H,7-10,12-13H2,1H3,(H,22,27)/p+1