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81077-92-1 | 2,4(1H,3H)-Pyrimidinedione, 5-bromo-3-methyl-6-(phenylthio)-
CAS No: 81077-92-1 Catalog No: AG00502O MDL No:
Product Description
Catalog Number:
AG00502O
Chemical Name:
2,4(1H,3H)-Pyrimidinedione, 5-bromo-3-methyl-6-(phenylthio)-
CAS Number:
81077-92-1
Molecular Formula:
C11H9BrN2O2S
Molecular Weight:
313.1704
IUPAC Name:
5-bromo-3-methyl-6-phenylsulfanyl-1H-pyrimidine-2,4-dione
InChI:
InChI=1S/C11H9BrN2O2S/c1-14-10(15)8(12)9(13-11(14)16)17-7-5-3-2-4-6-7/h2-6H,1H3,(H,13,16)
InChI Key:
XBKJCNDBEAPTTK-UHFFFAOYSA-N
SMILES:
O=c1[nH]c(Sc2ccccc2)c(c(=O)n1C)Br
Properties
Complexity:
378
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
311.957g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
313.169g/mol
Monoisotopic Mass:
311.957g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
74.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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