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87544-56-7 | N-[[3-BENZOYL-1-(2,6-DIMETHYLPHENYL)-2-SULFANYLIDENE-IMIDAZOL-4-YL]THIOCARBAMOYL]BENZAMIDE
CAS No: 87544-56-7 Catalog No: AG004EZL MDL No:
Product Description
Catalog Number:
AG004EZL
Chemical Name:
N-[[3-BENZOYL-1-(2,6-DIMETHYLPHENYL)-2-SULFANYLIDENE-IMIDAZOL-4-YL]THIOCARBAMOYL]BENZAMIDE
CAS Number:
87544-56-7
Molecular Formula:
C26H22N4O2S2
Molecular Weight:
486.6085
IUPAC Name:
N-[[3-benzoyl-1-(2,6-dimethylphenyl)-2-sulfanylideneimidazol-4-yl]carbamothioyl]benzamide
InChI:
InChI=1S/C26H22N4O2S2/c1-17-10-9-11-18(2)22(17)29-16-21(27-25(33)28-23(31)19-12-5-3-6-13-19)30(26(29)34)24(32)20-14-7-4-8-15-20/h3-16H,1-2H3,(H2,27,28,31,33)
InChI Key:
SHSDLYCBDSWHKT-UHFFFAOYSA-N
SMILES:
S=C(Nc1cn(c(=S)n1C(=O)c1ccccc1)c1c(C)cccc1C)NC(=O)c1ccccc1
NSC Number:
375971
Properties
Complexity:
823
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
486.118g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
486.608g/mol
Monoisotopic Mass:
486.118g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
129A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.6
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