(E)-3-(Methylthiomethylene)pyrrolidine-2-thione

Details

• Internal ID: 5520ecf4-5280-48a4-88bd-87f645eec9d5
• Taxonomy: Organoheterocyclic compounds > Thiolactams
• IUPAC Name: (3E)-3-(methylsulfanylmethylidene)pyrrolidine-2-thione
• InChI: InChI=1S/C6H9NS2/c1-9-4-5-2-3-7-6(5)8/h4H,2-3H2,1H3,(H,7,8)/b5-4+
• InChI Key: BVYUPEKENRMVJK-SNAWJCMRSA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₉NS₂
• Molecular Weight: 159.30 g/mol
• Exact Mass: 159.01764164 g/mol
• Topological Polar Surface Area (TPSA): 69.40 Ų
• XlogP: 0.90

Synonyms

• (E)-3-(Methylthiomethylene)pyrrolidine-2-thione
• DTXSID301215550
• AKOS040735773
• 3-(e)-(methylthio)methylene-2-pyrrolidinethione
• (3E)-3-(methylsulfanylmethylidene)pyrrolidine-2-thione
• 2-Pyrrolidinethione, 3-[(methylthio)methylene]-, (E)-
• 148225-27-8

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.69%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	87.53%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.20%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.17%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.63%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.28%	95.56%

Plants that contains it

• Tessaria fastigiata

Cross-Links

• PubChem: 9989511
• LOTUS: LTS0071367
• wikiData: Q105176146