5-Methylsulfanylpentylthiourea

Details

• Internal ID: 28d64866-b191-48b4-a9a4-6a3f67ce69a7
• Taxonomy: Organosulfur compounds > Isothioureas
• IUPAC Name: 5-methylsulfanylpentylthiourea
• SMILES (Canonical): CSCCCCCNC(=S)N
• SMILES (Isomeric): CSCCCCCNC(=S)N
• InChI: InChI=1S/C7H16N2S2/c1-11-6-4-2-3-5-9-7(8)10/h2-6H2,1H3,(H3,8,9,10)
• InChI Key: ZZFWHYVLVJMUBK-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₆N₂S₂
• Molecular Weight: 192.40 g/mol
• Exact Mass: 192.07549087 g/mol
• Topological Polar Surface Area (TPSA): 95.40 Ų
• XlogP: 1.30

Synonyms

There are no found synonyms.

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	95.25%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	95.07%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.77%	91.11%
CHEMBL2581	P07339	Cathepsin D	87.68%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.79%	99.17%
CHEMBL4179	P45984	c-Jun N-terminal kinase 2	85.14%	90.75%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.32%	97.29%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	83.40%	91.79%
CHEMBL4506	Q96EB6	NAD-dependent deacetylase sirtuin 1	80.20%	88.33%
CHEMBL261	P00915	Carbonic anhydrase I	80.18%	96.76%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.17%	89.34%

Plants that contains it

• Erysimum cuspidatum

Cross-Links

• PubChem: 103691566
• LOTUS: LTS0198915
• wikiData: Q105386780