Methyl isothiocyanate

Details

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Internal ID 1c62a0bc-9cdd-4abe-aeab-e964300b1b08
Taxonomy Organosulfur compounds > Isothiocyanates
IUPAC Name methylimino(sulfanylidene)methane
SMILES (Canonical) CN=C=S
SMILES (Isomeric) CN=C=S
InChI InChI=1S/C2H3NS/c1-3-2-4/h1H3
InChI Key LGDSHSYDSCRFAB-UHFFFAOYSA-N
Popularity 833 references in papers

Physical and Chemical Properties

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Molecular Formula C2H3NS
Molecular Weight 73.12 g/mol
Exact Mass 72.99862027 g/mol
Topological Polar Surface Area (TPSA) 44.40 Ų
XlogP 0.90

Synonyms

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556-61-6
Isothiocyanatomethane
Mitc
Methane, isothiocyanato-
Trapex
methylisothiocyanate
Methyl mustard
MeNCS
Trapexide
Vortex
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Methyl isothiocyanate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL3577 P00352 Aldehyde dehydrogenase 1A1 35481.3 nM
Potency
via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL230 P35354 Cyclooxygenase-2 81.06% 89.63%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Brassica juncea
Capparis spinosa
Zanthoxylum bungeanum

Cross-Links

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PubChem 11167
NPASS NPC30691
ChEMBL CHEMBL396000