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

Systemtic Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-(4-phenoxyphenyl)piperazin-4-ium-1-carbothioamide Openeye Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-(4-phenoxyphenyl)piperazin-4-ium-1-carbothioamide CAS Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-(4-phenoxyphenyl)-1-piperazin-4-iumcarbothioamide IUPAC Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-(4-phenoxyphenyl)piperazin-4-ium-1-carbothioamide Traditional Name: N-(4-phenoxyphenyl)-4-piperonyl-piperazin-4-ium-1-carbothioamide Formula: C25H26N3O3S+ MolecularWeight: 448.55724

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=S)NC4=CC=C(C=C4)OC5=CC=CC=C5

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=S)NC4=CC=C(C=C4)OC5=CC=CC=C5

InChI

InChI=1S/C25H25N3O3S/c32-25(26-20-7-9-22(10-8-20)31-21-4-2-1-3-5-21)28-14-12-27(13-15-28)17-19-6-11-23-24(16-19)30-18-29-23/h1-11,16H,12-15,17-18H2,(H,26,32)/p+1