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

Systemtic Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-(5-chloranyl-2-methoxy-phenyl)piperazin-4-ium-1-carbothioamide Openeye Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-(5-chloro-2-methoxy-phenyl)piperazin-4-ium-1-carbothioamide CAS Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-(5-chloro-2-methoxyphenyl)-1-piperazin-4-iumcarbothioamide IUPAC Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-(5-chloro-2-methoxyphenyl)piperazin-4-ium-1-carbothioamide Traditional Name: N-(5-chloro-2-methoxy-phenyl)-4-piperonyl-piperazin-4-ium-1-carbothioamide Formula: C20H23ClN3O3S+ MolecularWeight: 420.93292

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)Cl)NC(=S)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4

Isomeric SMILES

COC1=C(C=C(C=C1)Cl)NC(=S)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C20H22ClN3O3S/c1-25-17-5-3-15(21)11-16(17)22-20(28)24-8-6-23(7-9-24)12-14-2-4-18-19(10-14)27-13-26-18/h2-5,10-11H,6-9,12-13H2,1H3,(H,22,28)/p+1