(E)-but-2-enedioic acid; 3-(1-oxidanylidene-3-phenyl-1-piperazin-1-yl-propan-2-yl)-1-phenethyl-1-(2-sulfanylethyl)urea

Systemtic Name: (E)-but-2-enedioic acid; 3-(1-oxidanylidene-3-phenyl-1-piperazin-1-yl-propan-2-yl)-1-phenethyl-1-(2-sulfanylethyl)urea Openeye Name: 3-(1-benzyl-2-oxo-2-piperazin-1-yl-ethyl)-1-phenethyl-1-(2-sulfanylethyl)urea; fumaric acid CAS Name: (E)-2-butenedioic acid; 1-(2-mercaptoethyl)-3-[1-oxo-3-phenyl-1-(1-piperazinyl)propan-2-yl]-1-phenethylurea IUPAC Name: (E)-but-2-enedioic acid; 3-(1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl)-1-phenethyl-1-(2-sulfanylethyl)urea Traditional Name: 3-(1-benzyl-2-keto-2-piperazino-ethyl)-1-(2-mercaptoethyl)-1-phenethyl-urea; fumaric acid Formula: C28H36N4O6S MolecularWeight: 556.67364

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1)C(=O)C(CC2=CC=CC=C2)NC(=O)N(CCC3=CC=CC=C3)CCS.C(=CC(=O)O)C(=O)O

Isomeric SMILES

C1CN(CCN1)C(=O)C(CC2=CC=CC=C2)NC(=O)N(CCC3=CC=CC=C3)CCS.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C24H32N4O2S.C4H4O4/c29-23(27-15-12-25-13-16-27)22(19-21-9-5-2-6-10-21)26-24(30)28(17-18-31)14-11-20-7-3-1-4-8-20;5-3(6)1-2-4(7)8/h1-10,22,25,31H,11-19H2,(H,26,30);1-2H,(H,5,6)(H,7,8)/b;2-1+