4-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-carbothioamide

Systemtic Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-carbothioamide Openeye Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-carbothioamide CAS Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-1-piperazin-4-iumcarbothioamide IUPAC Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-carbothioamide Traditional Name: N-p-anisyl-4-piperonyl-piperazin-4-ium-1-carbothioamide Formula: C21H26N3O3S+ MolecularWeight: 400.51444

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H25N3O3S/c1-25-18-5-2-16(3-6-18)13-22-21(28)24-10-8-23(9-11-24)14-17-4-7-19-20(12-17)27-15-26-19/h2-7,12H,8-11,13-15H2,1H3,(H,22,28)/p+1