(E)-but-2-enedioic acid; methyl N-[1-[5-[3,4-bis(fluoranyl)phenoxy]pentyl]piperidin-4-yl]-N-methyl-N'-phenyl-carbamimidothioate

Systemtic Name: (E)-but-2-enedioic acid; methyl N-[1-[5-[3,4-bis(fluoranyl)phenoxy]pentyl]piperidin-4-yl]-N-methyl-N'-phenyl-carbamimidothioate Openeye Name: 1-[1-[5-(3,4-difluorophenoxy)pentyl]-4-piperidyl]-1,2-dimethyl-3-phenyl-isothiourea; fumaric acid CAS Name: (E)-2-butenedioic acid; N-[1-[5-(3,4-difluorophenoxy)pentyl]-4-piperidinyl]-N-methyl-N'-phenylcarbamimidothioic acid methyl ester IUPAC Name: (E)-but-2-enedioic acid; methyl N-[1-[5-(3,4-difluorophenoxy)pentyl]piperidin-4-yl]-N-methyl-N'-phenylcarbamimidothioate Traditional Name: 1-[1-[5-(3,4-difluorophenoxy)pentyl]-4-piperidyl]-1,2-dimethyl-3-phenyl-isothiourea; fumaric acid Formula: C29H37F2N3O5S MolecularWeight: 577.682986

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Descriptors Computed from Structure

Canonical SMILES:

CN(C1CCN(CC1)CCCCCOC2=CC(=C(C=C2)F)F)C(=NC3=CC=CC=C3)SC.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CN(C1CCN(CC1)CCCCCOC2=CC(=C(C=C2)F)F)C(=NC3=CC=CC=C3)SC.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C25H33F2N3OS.C4H4O4/c1-29(25(32-2)28-20-9-5-3-6-10-20)21-13-16-30(17-14-21)15-7-4-8-18-31-22-11-12-23(26)24(27)19-22;5-3(6)1-2-4(7)8/h3,5-6,9-12,19,21H,4,7-8,13-18H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+