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Home Nitriles 3-Pyridinecarbonitrile,1,2-dihydro-6-phenyl-2-thioxo-4-(trifluoromethyl)-

3-Pyridinecarbonitrile,1,2-dihydro-6-phenyl-2-thioxo-4-(trifluoromethyl)-

CAS No.:
104960-49-8
Catalog Number:
AG007G15
Molecular Formula:
C13H7F3N2S
Molecular Weight:
280.2683
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Product Description
Catalog Number:
AG007G15
Chemical Name:
3-Pyridinecarbonitrile,1,2-dihydro-6-phenyl-2-thioxo-4-(trifluoromethyl)-
CAS Number:
104960-49-8
Molecular Formula:
C13H7F3N2S
Molecular Weight:
280.2683
MDL Number:
MFCD02180674
IUPAC Name:
6-phenyl-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
InChI:
InChI=1S/C13H7F3N2S/c14-13(15,16)10-6-11(8-4-2-1-3-5-8)18-12(19)9(10)7-17/h1-6H,(H,18,19)
InChI Key:
HZBJUXYKUJPFFA-UHFFFAOYSA-N
SMILES:
N#Cc1c(S)nc(cc1C(F)(F)F)c1ccccc1
Properties
Complexity:
502  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
280.028g/mol
Formal Charge:
0
Heavy Atom Count:
19  
Hydrogen Bond Acceptor Count:
5  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
280.268g/mol
Monoisotopic Mass:
280.028g/mol
Rotatable Bond Count:
1  
Topological Polar Surface Area:
67.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8  
Literature
Title Journal
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. Bioorganic & medicinal chemistry letters 20101101
Properties