[(2S)-butan-2-yl]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: 1 reference 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
• Atomic LogP (AlogP): 0.62
• H-Bond Acceptor: 1
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• SCHEMBL3186057
• AKOS006341154

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9914	99.14%
Caco-2	+	0.5738	57.38%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.8286	82.86%
Subcellular localzation	Lysosomes	0.7853	78.53%
OATP2B1 inhibitior	-	0.8615	86.15%
OATP1B1 inhibitior	+	0.9506	95.06%
OATP1B3 inhibitior	+	0.9456	94.56%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.9325	93.25%
P-glycoprotein inhibitior	-	0.9776	97.76%
P-glycoprotein substrate	-	0.8269	82.69%
CYP3A4 substrate	-	0.7740	77.40%
CYP2C9 substrate	-	0.6248	62.48%
CYP2D6 substrate	-	0.7751	77.51%
CYP3A4 inhibition	-	0.7500	75.00%
CYP2C9 inhibition	-	0.8229	82.29%
CYP2C19 inhibition	-	0.7364	73.64%
CYP2D6 inhibition	-	0.8200	82.00%
CYP1A2 inhibition	-	0.6790	67.90%
CYP2C8 inhibition	-	0.9965	99.65%
CYP inhibitory promiscuity	-	0.7624	76.24%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7200	72.00%
Carcinogenicity (trinary)	Non-required	0.5544	55.44%
Eye corrosion	-	0.8737	87.37%
Eye irritation	-	0.5131	51.31%
Skin irritation	-	0.6814	68.14%
Skin corrosion	-	0.5406	54.06%
Ames mutagenesis	-	0.8582	85.82%
Human Ether-a-go-go-Related Gene inhibition	-	0.6876	68.76%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	+	0.6372	63.72%
skin sensitisation	-	0.6332	63.32%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	-	0.7909	79.09%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.5894	58.94%
Acute Oral Toxicity (c)	II	0.6158	61.58%
Estrogen receptor binding	-	0.8329	83.29%
Androgen receptor binding	-	0.9432	94.32%
Thyroid receptor binding	-	0.7992	79.92%
Glucocorticoid receptor binding	-	0.9155	91.55%
Aromatase binding	-	0.8157	81.57%
PPAR gamma	-	0.8332	83.32%
Honey bee toxicity	-	0.9638	96.38%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	-	0.3958	39.58%

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