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

Systemtic Name: N-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]carbothioyl-4-chloranyl-benzamide Openeye Name: N-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbothioyl]-4-chloro-benzamide CAS Name: N-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-sulfanylidenemethyl]-4-chlorobenzamide IUPAC Name: N-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbothioyl]-4-chlorobenzamide Traditional Name: 4-chloro-N-(4-piperonylpiperazin-4-ium-1-carbothioyl)benzamide Formula: C20H21ClN3O3S+ MolecularWeight: 418.91704

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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=C(C=C4)Cl

Isomeric SMILES

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

InChI

InChI=1S/C20H20ClN3O3S/c21-16-4-2-15(3-5-16)19(25)22-20(28)24-9-7-23(8-10-24)12-14-1-6-17-18(11-14)27-13-26-17/h1-6,11H,7-10,12-13H2,(H,22,25,28)/p+1