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

Systemtic Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-butyl-piperazine-1-carbothioamide; ethanedioic acid Openeye Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-butyl-piperazine-1-carbothioamide; oxalic acid CAS Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-butyl-1-piperazinecarbothioamide; oxalic acid IUPAC Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-butylpiperazine-1-carbothioamide; oxalic acid Traditional Name: N-butyl-4-piperonyl-piperazine-1-carbothioamide; oxalic acid Formula: C19H27N3O6S MolecularWeight: 425.49918

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H25N3O2S.C2H2O4/c1-2-3-6-18-17(23)20-9-7-19(8-10-20)12-14-4-5-15-16(11-14)22-13-21-15;3-1(4)2(5)6/h4-5,11H,2-3,6-10,12-13H2,1H3,(H,18,23);(H,3,4)(H,5,6)