Biological Magnetic Resonance Data Bank

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


NMR Quality Control Of Fragment Libraries For Screening synonyms


Graphical representations:


View large 3D structure

Molecular Formula: C11H12N2S

Natural Isotopic Abundance Mass: 204.2913799999999

Mono-Isotopic Molecular Masses:

  • C12N14: 204.072119394
  • C13N14: 215.10902261200005
  • C12N15: 206.06618918
  • C13N15: 217.10309239800006

InChI string: InChI=1S/C11H12N2S/c1-2-11(14-7-1)9-13-8-10-3-5-12-6-4-10/h1-7,13H,8-9H2

IUPAC: 1-pyridin-4-yl-N-(thiophen-2-ylmethyl)methanamine

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,