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Home > Nitro Compounds > 88956-66-5
88956-66-5 | 2(1H)-Pyrimidinethione, 4,6-dimethyl-5-[(3-nitrophenyl)azo]-
CAS No: 88956-66-5 Catalog No: AG0046K7 MDL No:
Product Description
Catalog Number:
AG0046K7
Chemical Name:
2(1H)-Pyrimidinethione, 4,6-dimethyl-5-[(3-nitrophenyl)azo]-
CAS Number:
88956-66-5
Molecular Formula:
C12H11N5O2S
Molecular Weight:
289.3130
IUPAC Name:
4,6-dimethyl-5-[(3-nitrophenyl)diazenyl]-1H-pyrimidine-2-thione
InChI:
InChI=1S/C12H11N5O2S/c1-7-11(8(2)14-12(20)13-7)16-15-9-4-3-5-10(6-9)17(18)19/h3-6H,1-2H3,(H,13,14,20)
InChI Key:
QQCRYPOJUBYWGQ-UHFFFAOYSA-N
SMILES:
S=c1nc(C)c(c([nH]1)C)N=Nc1cccc(c1)[N+](=O)[O-]
Properties
Complexity:
520
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
289.063g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
289.313g/mol
Monoisotopic Mass:
289.063g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
127A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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