2-Methylbutylthiourea

Details

• Internal ID: 121cb903-88d3-4f24-8092-4b12dc2770c4
• Taxonomy: Organosulfur compounds > Thioureas
• IUPAC Name: 2-methylbutylthiourea
• SMILES (Canonical): CCC(C)CNC(=S)N
• SMILES (Isomeric): CCC(C)CNC(=S)N
• InChI: InChI=1S/C6H14N2S/c1-3-5(2)4-8-6(7)9/h5H,3-4H2,1-2H3,(H3,7,8,9)
• InChI Key: GOSJWYSYBHSXBB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₄N₂S
• Molecular Weight: 146.26 g/mol
• Exact Mass: 146.08776963 g/mol
• Topological Polar Surface Area (TPSA): 70.10 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	95.14%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.12%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	89.70%	97.29%
CHEMBL2885	P07451	Carbonic anhydrase III	89.20%	87.45%
CHEMBL261	P00915	Carbonic anhydrase I	87.53%	96.76%
CHEMBL4461	Q9NTG7	NAD-dependent deacetylase sirtuin 3	85.92%	94.36%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.35%	89.34%
CHEMBL221	P23219	Cyclooxygenase-1	84.29%	90.17%
CHEMBL3837	P07711	Cathepsin L	83.95%	96.61%
CHEMBL4072	P07858	Cathepsin B	83.37%	93.67%
CHEMBL4040	P28482	MAP kinase ERK2	80.08%	83.82%

Plants that contains it

• Putranjiva roxburghii

Cross-Links

• PubChem: 14205305
• LOTUS: LTS0235986
• wikiData: Q105014469