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Home Nitriles 5-Pyrimidinecarbonitrile, 1,4-dihydro-2-methyl-6-(methylthio)-4-oxo-

5-Pyrimidinecarbonitrile, 1,4-dihydro-2-methyl-6-(methylthio)-4-oxo-

CAS No.:
15908-63-1
Catalog Number:
AG001QFV
Molecular Formula:
C7H7N3OS
Molecular Weight:
181.2150
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Product Description
Catalog Number:
AG001QFV
Chemical Name:
5-Pyrimidinecarbonitrile, 1,4-dihydro-2-methyl-6-(methylthio)-4-oxo-
CAS Number:
15908-63-1
Molecular Formula:
C7H7N3OS
Molecular Weight:
181.2150
MDL Number:
MFCD00067845
IUPAC Name:
2-methyl-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
InChI:
InChI=1S/C7H7N3OS/c1-4-9-6(11)5(3-8)7(10-4)12-2/h1-2H3,(H,9,10,11)
InChI Key:
SSWJKGVCZRWCAF-UHFFFAOYSA-N
SMILES:
CSc1c(C#N)c(=O)nc([nH]1)C
Properties
Complexity:
334  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
181.031g/mol
Formal Charge:
0
Heavy Atom Count:
12  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
181.213g/mol
Monoisotopic Mass:
181.031g/mol
Rotatable Bond Count:
1  
Topological Polar Surface Area:
90.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.1  
Literature
Title Journal
Microsphere-based protease assays and screening application for lethal factor and factor Xa. Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501
Properties