Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C11H12N2S/c1-12-7-10-8-14-11(13-10)9-5-3-2-4-6-9/h2-6,8,12H,7H2,1H3
SMILES CNCc1csc(n1)c1ccccc1
InChI Key UGRXAOUDHZOHPF-UHFFFAOYSA-N
Molecular Formula C11H12N2S
Exact Mass 204.291 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/UGRXAOUDHZOHPF-UHFFFAOYSA-N/CHMO0000593.1
License URL
Source https://www.chemotion-repository.net/inchikey/UGRXAOUDHZOHPF-UHFFFAOYSA-N/CHMO0000593.1
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataCreated 2025-02-04T13:31:11.869353
MetadataModified 2025-02-05T14:33:53.484336
MetadataPublished 2025-01-31
Related Molecule
  • N-methyl-1-(2-phenyl-1,3-thiazol-4-yl)methanamine
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    temperature : 300.0 K

    PULPROG : zg30

    number of scans : 16 scans

    Title : X27932

    Date : 20250128

    Starting time : 15.06 h

    instrument : spect

    label : SGV-4540

    id : 131532

    Solvent used for referencing : chloroform-D1 (CDCl3)

    temperature : 300.0 K

    PULPROG : zg30

    number of scans : 16 scans

    Title : X27932

    Date : 20250128

    Starting time : 14.39 h

    instrument : spect

    label : SGV-4540

    id : 131532

    Solvent used for referencing : DMSO

    Data-Source Molecule ID Data-Source
    26248854 PubChem
    MCULE-4657058461 Mcule
    1013102 eMolecules
    SCHEMBL14416100 SureChEMBL
    DTXSID70649884 EPA CompTox Dashboard
    ZINC000014807384 ZINC
    The data in this table is sourced from UniChem at EBI.