Biological Magnetic Resonance Data Bank

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


Graphical representations:

2-Amino-5-ethyl-1,3,4-thiadiazole image

View large 3D structure

Molecular Formula: C4 H7 N3 S

Natural Isotopic Abundance Mass: 129.1834800000

Mono-Isotopic Molecular Masses:

  • C12N14: 129.03606793
  • C13N14: 133.049487282
  • C12N15: 132.02717261
  • C13N15: 136.0405919611

InChI String: InChI=1S/C4H7N3S/c1-2-3-6-7-4(5)8-3/h2H2,1H3,(H2,5,7)

isomeric and canonical SMILES: CCC1=NN=C(S1)N

IUPAC: IUPAC traditional: IUPAC cas: IUPAC openeye: IUPAC systematic

PubChem Substance (SID):   85164999   169177
PubChem Compound (CID):   26444
KEGG: Compound ID   n/a
CAS Registry IDs:   14068-53-2
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   EINECS 237-921-4   Beilstein Handbook Reference 4-27-00-08073   NSC 75711

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

Atom numbering calculated using ALATIS. Citation: 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,