BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

[4-(trifluoromethoxy)phenyl]thiourea

NMR Quality Control Of Fragment Libraries For Screening synonyms

Wikipedia:

Graphical representations:

NMR

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Molecular Formula: C8H7F3N2OS

Natural Isotopic Abundance Mass: 236.21418959999994

Mono-Isotopic Molecular Masses:

  • C12N14: 236.023118514
  • C13N14: 244.04995721800003
  • C12N15: 238.01718830000002
  • C13N15: 246.04402700400004

InChI string: InChI=1S/C8H7F3N2OS/c9-8(10,11)14-6-3-1-5(2-4-6)13-7(12)15/h1-4H,(H3,12,13,15)

wwPDB CCD: LX7

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773)