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824397-58-2 | Propanedinitrile, [[(3,5-dimethoxyphenyl)amino](methylthio)methylene]-
CAS No: 824397-58-2 Catalog No: AG0051KU MDL No:
Product Description
Catalog Number:
AG0051KU
Chemical Name:
Propanedinitrile, [[(3,5-dimethoxyphenyl)amino](methylthio)methylene]-
CAS Number:
824397-58-2
Molecular Formula:
C13H13N3O2S
Molecular Weight:
275.3262
IUPAC Name:
2-[(3,5-dimethoxyanilino)-methylsulfanylmethylidene]propanedinitrile
InChI:
InChI=1S/C13H13N3O2S/c1-17-11-4-10(5-12(6-11)18-2)16-13(19-3)9(7-14)8-15/h4-6,16H,1-3H3
InChI Key:
AKPIPVHTGVWUST-UHFFFAOYSA-N
SMILES:
COc1cc(NC(=C(C#N)C#N)SC)cc(c1)OC
Properties
Complexity:
402
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
275.073g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
275.326g/mol
Monoisotopic Mass:
275.073g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
103A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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