N-P-TOLYL-4-(3-P-TOLYL-THIOUREIDO)-BENZENESULFONAMIDE

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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 MTWPDVYWKZQPMP-UHFFFAOYSA-N
Smiles Cc1ccc(NC(=S)Nc2ccc(cc2)S(=O)(=O)Nc3ccc(C)cc3)cc1
InChI
InChI=1S/C21H21N3O2S2/c1-15-3-7-17(8-4-15)22-21(27)23-18-11-13-20(14-12-18)28(25,26)24-19-9-5-16(2)6-10-19/h3-14,24H,1-2H3,(H2,22,23,27)

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H21N3O2S2
Molecular Weight 411.54
AlogP 5.83
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 110.7
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 28.0

Cross References

Resources Reference
ChEMBL CHEMBL245551
PubChem 44440626
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