[(2S)-2-methylbutyl]thiourea

Details

• Internal ID: 97e0dab3-9abc-4f5a-b45c-2f06ec6a049e
• Taxonomy: Organosulfur compounds > Thioureas
• IUPAC Name: [(2S)-2-methylbutyl]thiourea
• SMILES (Canonical): CCC(C)CNC(=S)N
• SMILES (Isomeric): CC[C@H](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)/t5-/m0/s1
• InChI Key: GOSJWYSYBHSXBB-YFKPBYRVSA-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
• Atomic LogP (AlogP): 0.87
• H-Bond Acceptor: 1
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9932	99.32%
Caco-2	+	0.7232	72.32%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.7571	75.71%
Subcellular localzation	Lysosomes	0.8434	84.34%
OATP2B1 inhibitior	-	0.8583	85.83%
OATP1B1 inhibitior	+	0.9494	94.94%
OATP1B3 inhibitior	+	0.9451	94.51%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.8990	89.90%
P-glycoprotein inhibitior	-	0.9801	98.01%
P-glycoprotein substrate	-	0.7964	79.64%
CYP3A4 substrate	-	0.7502	75.02%
CYP2C9 substrate	-	0.5955	59.55%
CYP2D6 substrate	-	0.7794	77.94%
CYP3A4 inhibition	-	0.8416	84.16%
CYP2C9 inhibition	-	0.7084	70.84%
CYP2C19 inhibition	-	0.6805	68.05%
CYP2D6 inhibition	-	0.7525	75.25%
CYP1A2 inhibition	-	0.6136	61.36%
CYP2C8 inhibition	-	0.9936	99.36%
CYP inhibitory promiscuity	-	0.8264	82.64%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7100	71.00%
Carcinogenicity (trinary)	Non-required	0.4989	49.89%
Eye corrosion	-	0.7579	75.79%
Eye irritation	+	0.6930	69.30%
Skin irritation	-	0.7617	76.17%
Skin corrosion	-	0.8504	85.04%
Ames mutagenesis	-	0.8882	88.82%
Human Ether-a-go-go-Related Gene inhibition	-	0.6399	63.99%
Micronuclear	+	0.5500	55.00%
Hepatotoxicity	+	0.5588	55.88%
skin sensitisation	-	0.5544	55.44%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	-	0.6444	64.44%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.6726	67.26%
Acute Oral Toxicity (c)	II	0.7966	79.66%
Estrogen receptor binding	-	0.8439	84.39%
Androgen receptor binding	-	0.9395	93.95%
Thyroid receptor binding	-	0.7157	71.57%
Glucocorticoid receptor binding	-	0.8970	89.70%
Aromatase binding	-	0.8162	81.62%
PPAR gamma	-	0.8713	87.13%
Honey bee toxicity	-	0.9787	97.87%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.7373	73.73%

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: 55289558
• LOTUS: LTS0197352
• wikiData: Q105014471