4-(1,3-benzodioxol-5-ylmethyl)-N-(4-propan-2-ylphenyl)piperazin-4-ium-1-carbothioamide

Systemtic Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-(4-propan-2-ylphenyl)piperazin-4-ium-1-carbothioamide Openeye Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-(4-isopropylphenyl)piperazin-4-ium-1-carbothioamide CAS Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-(4-propan-2-ylphenyl)-1-piperazin-4-iumcarbothioamide IUPAC Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-(4-propan-2-ylphenyl)piperazin-4-ium-1-carbothioamide Traditional Name: N-p-cumenyl-4-piperonyl-piperazin-4-ium-1-carbothioamide Formula: C22H28N3O2S+ MolecularWeight: 398.54162

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=CC=C(C=C1)NC(=S)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4

Isomeric SMILES

CC(C)C1=CC=C(C=C1)NC(=S)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C22H27N3O2S/c1-16(2)18-4-6-19(7-5-18)23-22(28)25-11-9-24(10-12-25)14-17-3-8-20-21(13-17)27-15-26-20/h3-8,13,16H,9-12,14-15H2,1-2H3,(H,23,28)/p+1