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Inherent Properties, Identifiers and References
ChemSpider ID: 4725355
Empirical Formula: C21H26N4O4S
Molecular Weight: 430.5205
Nominal Mass: 430 Da
Average Mass: 430.5205 Da
Monoisotopic Mass: 430.167475 Da
Systematic Name: 1,3-dimethyl-5-[{[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl}​(phenylamino)methylidene]pyrimidine-2,4,6(1H,3H,5H)-trione
SMILES: O=C(N1C(C)CCCC1)CS/C(=C2/C(=O)N(C(=O)N(C2=O)C)C)Nc3ccccc3 Copy
InChI: InChI=1/C21H26N4O4S/c1-14-9-7-8-12-25(14)16(26)13-30-18(22-15-10-​5-4-6-11-15)17-19(27)23(2)21(29)24(3)20(17)28/h4-6,10-11,14,22H,7​-9,12-13H2,1-3H3 Copy
InChIKey: CLVQFOJXKLPONY-UHFFFAOYAJ
Std. InChI: InChI=1S/C21H26N4O4S/c1-14-9-7-8-12-25(14)16(26)13-30-18(22-15-10​-5-4-6-11-15)17-19(27)23(2)21(29)24(3)20(17)28/h4-6,10-11,14,22H,​7-9,12-13H2,1-3H3 Copy
Std. InChIKey: CLVQFOJXKLPONY-UHFFFAOYSA-N
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SimBioSys LASSO