N-(4-aminobutyl)-3-methylsulfanylprop-2-enamide

Details

• Internal ID: fe7eb474-c0e9-44cd-a269-ec5d3bc989cd
• Taxonomy: Organosulfur compounds > Thioethers > Thioenol ethers
• IUPAC Name: N-(4-aminobutyl)-3-methylsulfanylprop-2-enamide
• SMILES (Canonical): CSC=CC(=O)NCCCCN
• SMILES (Isomeric): CSC=CC(=O)NCCCCN
• InChI: InChI=1S/C8H16N2OS/c1-12-7-4-8(11)10-6-3-2-5-9/h4,7H,2-3,5-6,9H2,1H3,(H,10,11)
• InChI Key: QSBPESLWDKAWRZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₆N₂OS
• Molecular Weight: 188.29 g/mol
• Exact Mass: 188.09833431 g/mol
• Topological Polar Surface Area (TPSA): 80.40 Ų
• XlogP: 0.10

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	95.45%	96.09%
CHEMBL3492	P49721	Proteasome Macropain subunit	92.02%	90.24%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.36%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.19%	99.17%
CHEMBL2581	P07339	Cathepsin D	88.64%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.02%	97.21%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.28%	96.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.36%	97.29%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.88%	94.33%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.28%	89.34%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.40%	100.00%

Plants that contains it

• Aglaia leptantha

Cross-Links

• PubChem: 85255553
• LOTUS: LTS0210601
• wikiData: Q105226846