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Home > Imidazoles > 88276-03-3
88276-03-3 | 2H-Imidazole-2-thione, 1,3-dihydro-1-methyl-3-[(4-nitrophenyl)methyl]-
CAS No: 88276-03-3 Catalog No: AG004BJP MDL No:
Product Description
Catalog Number:
AG004BJP
Chemical Name:
2H-Imidazole-2-thione, 1,3-dihydro-1-methyl-3-[(4-nitrophenyl)methyl]-
CAS Number:
88276-03-3
Molecular Formula:
C11H11N3O2S
Molecular Weight:
249.2889
IUPAC Name:
1-methyl-3-[(4-nitrophenyl)methyl]imidazole-2-thione
InChI:
InChI=1S/C11H11N3O2S/c1-12-6-7-13(11(12)17)8-9-2-4-10(5-3-9)14(15)16/h2-7H,8H2,1H3
InChI Key:
DCGQYKQKBKCNGM-UHFFFAOYSA-N
SMILES:
S=c1n(ccn1C)Cc1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
345
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
249.057g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
249.288g/mol
Monoisotopic Mass:
249.057g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
84.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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