4-(1,3-benzodioxol-5-ylmethyl)-N-butan-2-yl-piperazine-1-carbothioamide; ethanedioic acid

Systemtic Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-butan-2-yl-piperazine-1-carbothioamide; ethanedioic acid Openeye Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-sec-butyl-piperazine-1-carbothioamide; oxalic acid CAS Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-butan-2-yl-1-piperazinecarbothioamide; oxalic acid IUPAC Name: 4-(1,3-benzodioxol-5-ylmethyl)-N-butan-2-ylpiperazine-1-carbothioamide; oxalic acid Traditional Name: oxalic acid; 4-piperonyl-N-sec-butyl-piperazine-1-carbothioamide Formula: C19H27N3O6S MolecularWeight: 425.49918

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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