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79108-65-9 | 2,4(1H,3H)-Pyrimidinedione, 5-bromo-6-[[2-(methylamino)phenyl]thio]-
CAS No: 79108-65-9 Catalog No: AG0053IJ MDL No:
Product Description
Catalog Number:
AG0053IJ
Chemical Name:
2,4(1H,3H)-Pyrimidinedione, 5-bromo-6-[[2-(methylamino)phenyl]thio]-
CAS Number:
79108-65-9
Molecular Formula:
C11H10BrN3O2S
Molecular Weight:
328.1850
IUPAC Name:
5-bromo-6-[2-(methylamino)phenyl]sulfanyl-1H-pyrimidine-2,4-dione
InChI:
InChI=1S/C11H10BrN3O2S/c1-13-6-4-2-3-5-7(6)18-10-8(12)9(16)14-11(17)15-10/h2-5,13H,1H3,(H2,14,15,16,17)
InChI Key:
NUIZFSSEGCYVPU-UHFFFAOYSA-N
SMILES:
CNc1ccccc1Sc1[nH]c(=O)[nH]c(=O)c1Br
Properties
Complexity:
400
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
326.968g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
328.184g/mol
Monoisotopic Mass:
326.968g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
95.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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