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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL396000
CHEMBL396000
Compound Name METHYLISOTHIOCYANATE
ChEMBL Synonyms Methylisothiocyanate
Max Phase 0
Trade Names
Molecular Formula C2H3NS

Additional synonyms for CHEMBL396000 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN=C=S
Standard InChI InChI=1S/C2H3NS/c1-3-2-4/h1H3
Standard InChI Key LGDSHSYDSCRFAB-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL396000

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
73.1 72.9986 0.72 0 12.36 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 0 0 1 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.13 1.13 0 4 0.3

Structural Alerts

There are 9 structural alerts for CHEMBL396000. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LGDSHSYDSCRFAB-UHFFFAOYSA-N
PubChem SID: 144208746 SID: 144211229 SID: 17388915 SID: 26752770
Wikipedia Methyl_isothiocyanate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL396000



ACToR 556-61-6
ChEBI 78337
ChemicalBook CB6455336
eMolecules 478825
EPA CompTox Dashboard DTXSID2027204
FDA SRS RWE2M5YDW1
Human Metabolome Database HMDB0034106
KEGG Ligand C18587
Mcule MCULE-6174235995
MolPort MolPort-000-872-008
Nikkaji J3.295F
NMRShiftDB 10017076
PubChem 11167
PubChem: Thomson Pharma 14867121
SureChEMBL SCHEMBL3152
ZINC ZINC000008830539

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/LGDSHSYDSCRFAB-UHFFFAOYSA-N spacer
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