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333778-12-4 | 2-(3-Cyano-4,6-dimethyl-pyridin-2-ylsulfanyl)-N-(2,4-dibromo-phenyl)-acetamide
CAS No: 333778-12-4 Catalog No: AG01EVFD MDL No:
Product Description
Catalog Number:
AG01EVFD
Chemical Name:
2-(3-Cyano-4,6-dimethyl-pyridin-2-ylsulfanyl)-N-(2,4-dibromo-phenyl)-acetamide
CAS Number:
333778-12-4
Molecular Formula:
C16H13Br2N3OS
Molecular Weight:
455.1669
IUPAC Name:
2-(3-cyano-4,6-dimethylpyridin-2-yl)sulfanyl-N-(2,4-dibromophenyl)acetamide
InChI:
InChI=1S/C16H13Br2N3OS/c1-9-5-10(2)20-16(12(9)7-19)23-8-15(22)21-14-4-3-11(17)6-13(14)18/h3-6H,8H2,1-2H3,(H,21,22)
InChI Key:
VQGPWDJAGIOHCF-UHFFFAOYSA-N
SMILES:
N#Cc1c(C)cc(nc1SCC(=O)Nc1ccc(cc1Br)Br)C
Properties
Complexity:
470
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
454.913g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
455.168g/mol
Monoisotopic Mass:
452.915g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
91.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5
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