4,4,6-TRIMETHYL-1-((TETRAHYDROFURAN-2-YL)METHYL)-3,4-DIHYDROPYRIMIDINE-2(1H)-THIONE

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key BININYBVTDVHBA-UHFFFAOYSA-N
Smiles CC1=CC(C)(C)NC(=S)N1CC2CCCO2
InChI
InChI=1S/C12H20N2OS/c1-9-7-12(2,3)13-11(16)14(9)8-10-5-4-6-15-10/h7,10H,4-6,8H2,1-3H3,(H,13,16)

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H20N2OS
Molecular Weight 240.37
AlogP 2.4
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 56.59
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 16.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- - - - 18

Cross References

Resources Reference
ChEMBL CHEMBL2237075
PubChem 76315321
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