N-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]carbothioyl-3-bromanyl-benzamide

Systemtic Name: N-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]carbothioyl-3-bromanyl-benzamide Openeye Name: N-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbothioyl]-3-bromo-benzamide CAS Name: N-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-sulfanylidenemethyl]-3-bromobenzamide IUPAC Name: N-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbothioyl]-3-bromobenzamide Traditional Name: 3-bromo-N-(4-piperonylpiperazin-4-ium-1-carbothioyl)benzamide Formula: C20H21BrN3O3S+ MolecularWeight: 463.36804

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=S)NC(=O)C4=CC(=CC=C4)Br

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=S)NC(=O)C4=CC(=CC=C4)Br

InChI

InChI=1S/C20H20BrN3O3S/c21-16-3-1-2-15(11-16)19(25)22-20(28)24-8-6-23(7-9-24)12-14-4-5-17-18(10-14)27-13-26-17/h1-5,10-11H,6-9,12-13H2,(H,22,25,28)/p+1