1-(sec-Butyl)thiourea

Details

• Internal ID: 77cb3b4f-2890-4751-8db3-3add53ce6cfc
• Taxonomy: Organosulfur compounds > Thioureas
• IUPAC Name: [(2S)-butan-2-yl]thiourea
• SMILES (Canonical): CCC(C)NC(=S)N
• SMILES (Isomeric): CC[C@H](C)NC(=S)N
• InChI: InChI=1S/C5H12N2S/c1-3-4(2)7-5(6)8/h4H,3H2,1-2H3,(H3,6,7,8)/t4-/m0/s1
• InChI Key: WFDOLCYFWRFQEG-BYPYZUCNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₁₂N₂S
• Molecular Weight: 132.23 g/mol
• Exact Mass: 132.07211956 g/mol
• Topological Polar Surface Area (TPSA): 70.10 Ų
• XlogP: 0.90

Synonyms

• SCHEMBL3186057
• AKOS006341154

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	94.12%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	91.42%	83.82%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	90.76%	89.34%
CHEMBL2885	P07451	Carbonic anhydrase III	88.80%	87.45%
CHEMBL2581	P07339	Cathepsin D	87.83%	98.95%
CHEMBL261	P00915	Carbonic anhydrase I	85.41%	96.76%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.40%	96.61%
CHEMBL3837	P07711	Cathepsin L	81.56%	96.61%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.51%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.06%	97.25%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.84%	100.00%

Plants that contains it

• Putranjiva roxburghii

Cross-Links

• PubChem: 2432029
• LOTUS: LTS0199701
• wikiData: Q105303779