S,S'-[2-(DIMETHYLAMINOMETHYL)TRIMETHYLENE]BIS(THIOBENZOTHIOATE)

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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 AWTNUOGUNYFLQS-UHFFFAOYSA-N
Smiles CN(C)CC(CSC(=O)c1ccccc1)CSC(=O)c2ccccc2
InChI
InChI=1S/C20H23NO2S2/c1-21(2)13-16(14-24-19(22)17-9-5-3-6-10-17)15-25-20(23)18-11-7-4-8-12-18/h3-12,16H,13-15H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H23NO2S2
Molecular Weight 373.53
AlogP 4.5
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 10.0
Polar Surface Area 87.97
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 25.0

Cross References

Resources Reference
ChEMBL CHEMBL2270417
PubChem 14948473
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