4-(1,3-benzodioxol-5-ylmethyl)-N-(3-ethanoylphenyl)piperazin-4-ium-1-carbothioamide

Systemtic Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-(3-ethanoylphenyl)piperazin-4-ium-1-carbothioamide Openeye Name: N-(3-acetylphenyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbothioamide CAS Name: N-(3-acetylphenyl)-4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumcarbothioamide IUPAC Name: N-(3-acetylphenyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbothioamide Traditional Name: N-(3-acetylphenyl)-4-piperonyl-piperazin-4-ium-1-carbothioamide Formula: C21H24N3O3S+ MolecularWeight: 398.49856

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H23N3O3S/c1-15(25)17-3-2-4-18(12-17)22-21(28)24-9-7-23(8-10-24)13-16-5-6-19-20(11-16)27-14-26-19/h2-6,11-12H,7-10,13-14H2,1H3,(H,22,28)/p+1