4-(1,3-benzodioxol-5-ylmethyl)-N-methyl-piperazine-1-carbothioamide; ethanedioic acid

Systemtic Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-methyl-piperazine-1-carbothioamide; ethanedioic acid Openeye Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-methyl-piperazine-1-carbothioamide; oxalic acid CAS Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-methyl-1-piperazinecarbothioamide; oxalic acid IUPAC Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-methylpiperazine-1-carbothioamide; oxalic acid Traditional Name: N-methyl-4-piperonyl-piperazine-1-carbothioamide; oxalic acid Formula: C16H21N3O6S MolecularWeight: 383.41944

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Descriptors Computed from Structure

Canonical SMILES:

CNC(=S)N1CCN(CC1)CC2=CC3=C(C=C2)OCO3.C(=O)(C(=O)O)O

Isomeric SMILES

CNC(=S)N1CCN(CC1)CC2=CC3=C(C=C2)OCO3.C(=O)(C(=O)O)O

InChI

InChI=1S/C14H19N3O2S.C2H2O4/c1-15-14(20)17-6-4-16(5-7-17)9-11-2-3-12-13(8-11)19-10-18-12;3-1(4)2(5)6/h2-3,8H,4-7,9-10H2,1H3,(H,15,20);(H,3,4)(H,5,6)