N,N-DIMETHYL-N'-TOSYLBUTYRIMIDAMIDE

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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 NINUDLZGIDNINV-YPKPFQOOSA-N
Smiles CCC\C(=N\S(=O)(=O)c1ccc(C)cc1)\N(C)C
InChI
InChI=1S/C13H20N2O2S/c1-5-6-13(15(3)4)14-18(16,17)12-9-7-11(2)8-10-12/h7-10H,5-6H2,1-4H3/b14-13-

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H20N2O2S
Molecular Weight 268.38
AlogP 1.95
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 58.12
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 18.0

Cross References

Resources Reference
ChEMBL CHEMBL2286576
PubChem 76334565
CONTENTS