Urea, N,N'-bis[6-(methylsulfinyl)hexyl]-, (+/-)-

Details

• Internal ID: fa0544e7-e5bd-40b4-8b69-c7e3aaba790a
• Taxonomy: Organic acids and derivatives > Organic carbonic acids and derivatives > Ureas
• IUPAC Name: 1,3-bis(6-methylsulfinylhexyl)urea
• SMILES (Canonical): CS(=O)CCCCCCNC(=O)NCCCCCCS(=O)C
• SMILES (Isomeric): CS(=O)CCCCCCNC(=O)NCCCCCCS(=O)C
• InChI: InChI=1S/C15H32N2O3S2/c1-21(19)13-9-5-3-7-11-16-15(18)17-12-8-4-6-10-14-22(2)20/h3-14H2,1-2H3,(H2,16,17,18)
• InChI Key: RGRPFEZBDDSTNV-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₃₂N₂O₃S₂
• Molecular Weight: 352.60 g/mol
• Exact Mass: 352.18543523 g/mol
• Topological Polar Surface Area (TPSA): 114.00 Ų
• XlogP: 0.40

Synonyms

• N,N'-Bis[6-(methylsulfinyl)hexyl]urea #
• 6,6'-di(methyl-sulfinyl)-N,N'-di-n-hexylurea
• Urea, N,N'-bis[6-(methylsulfinyl)hexyl]-, (.+/-.)-

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
CHEMBL4040	P28482	MAP kinase ERK2	99.01%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.24%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.43%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.35%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.59%	99.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.90%	94.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.63%	96.95%
CHEMBL1968	P07099	Epoxide hydrolase 1	85.35%	98.57%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.06%	97.29%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.54%	100.00%
CHEMBL1936	P10721	Stem cell growth factor receptor	80.02%	84.17%

Plants that contains it

• Diptychocarpus strictus

Cross-Links

• PubChem: 605319
• LOTUS: LTS0085485
• wikiData: Q104394339