BMRB

Biological Magnetic Resonance Data Bank


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

(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-methylethanamine

NMR Quality Control Of Fragment Libraries For Screening synonyms

Wikipedia:

Graphical representations:

NMR

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Molecular Formula: C8H14N2S

Natural Isotopic Abundance Mass: 170.27515999999986

Mono-Isotopic Molecular Masses:

  • C12N14: 170.087769458
  • C13N14: 178.11460816200002
  • C12N15: 172.081839244
  • C13N15: 180.10867794800004

InChI string: InChI=1S/C8H14N2S/c1-5(9-4)8-6(2)10-7(3)11-8/h5,9H,1-4H3/t5-/m0/s1

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)