N-[3-(Methylsulfanyl)propyl]thiourea

Details

• Internal ID: 67ac9de5-4241-4e4d-ad81-020346cc3536
• Taxonomy: Organosulfur compounds > Thioureas
• IUPAC Name: 3-methylsulfanylpropylthiourea
• SMILES (Canonical): CSCCCNC(=S)N
• SMILES (Isomeric): CSCCCNC(=S)N
• InChI: InChI=1S/C5H12N2S2/c1-9-4-2-3-7-5(6)8/h2-4H2,1H3,(H3,6,7,8)
• InChI Key: ZMBHPXKKYAHSOP-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₁₂N₂S₂
• Molecular Weight: 164.30 g/mol
• Exact Mass: 164.04419074 g/mol
• Topological Polar Surface Area (TPSA): 95.40 Ų
• XlogP: 0.60

Synonyms

• 3-methylthiopropylthiourea
• SCHEMBL3912185
• DTXSID10630953
• N-[3-(methylthio)propyl]thiourea
• 1-[3-(methylsulfanyl)propyl]thiourea
• N-[3-(Methylsulfanyl)propyl]thiourea
• AKOS013281335
• thiourea, N-[3-(methylthio)propyl]-

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.14%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.63%	91.11%
CHEMBL2581	P07339	Cathepsin D	87.54%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	85.11%	83.82%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.04%	99.17%
CHEMBL261	P00915	Carbonic anhydrase I	80.44%	96.76%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.26%	89.34%
CHEMBL4506	Q96EB6	NAD-dependent deacetylase sirtuin 1	80.22%	88.33%

Plants that contains it

• Physaria globosa

Cross-Links

• PubChem: 23143325
• LOTUS: LTS0082713
• wikiData: Q82538042