S,S'-2-((DIMETHYLAMINO)METHYL)PROPANE-1,3-DIYL BIS(ISOPROPYLCARBAMOTHIOATE)OXALATE

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Molecule Category Salt-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 KKRFHXQTTIRHHJ-UHFFFAOYSA-N
Smiles CC(C)NC(=O)SCC(CSC(=O)NC(C)C)CN(C)C.OC(=O)C(=O)O
InChI
InChI=1S/C14H29N3O2S2.C2H2O4/c1-10(2)15-13(18)20-8-12(7-17(5)6)9-21-14(19)16-11(3)4;3-1(4)2(5)6/h10-12H,7-9H2,1-6H3,(H,15,18)(H,16,19);(H,3,4)(H,5,6)

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H31N3O6S2
Molecular Weight 425.56
AlogP 2.62
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 112.04
Molecular species BASE
Aromatic Rings 0.0
Heavy Atoms 21.0

Cross References

Resources Reference
ChEMBL CHEMBL2270424
PubChem 76334117
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