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15908-64-2 | 5-Pyrimidinecarbonitrile, 1,4-dihydro-6-(methylthio)-4-oxo-2-phenyl-
CAS No: 15908-64-2 Catalog No: AG001QGV MDL No:MFCD00067844
Product Description
Catalog Number:
AG001QGV
Chemical Name:
5-Pyrimidinecarbonitrile, 1,4-dihydro-6-(methylthio)-4-oxo-2-phenyl-
CAS Number:
15908-64-2
Molecular Formula:
C12H9N3OS
Molecular Weight:
243.2844
MDL Number:
MFCD00067844
IUPAC Name:
4-methylsulfanyl-6-oxo-2-phenyl-1H-pyrimidine-5-carbonitrile
InChI:
InChI=1S/C12H9N3OS/c1-17-12-9(7-13)11(16)14-10(15-12)8-5-3-2-4-6-8/h2-6H,1H3,(H,14,15,16)
InChI Key:
OUSBLYHTCSUCNF-UHFFFAOYSA-N
SMILES:
CSc1[nH]c(nc(=O)c1C#N)c1ccccc1
Properties
Complexity:
438
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
243.047g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
243.284g/mol
Monoisotopic Mass:
243.047g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
90.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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