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1105189-49-8 | 1-Benzyl-5-(3-nitrophenyl)-1H-imidazole-2-thiol
CAS No: 1105189-49-8 Catalog No: AG01ARNA MDL No:MFCD11986832
Product Description
Catalog Number:
AG01ARNA
Chemical Name:
1-Benzyl-5-(3-nitrophenyl)-1H-imidazole-2-thiol
CAS Number:
1105189-49-8
Molecular Formula:
C16H13N3O2S
Molecular Weight:
311.3583
MDL Number:
MFCD11986832
IUPAC Name:
3-benzyl-4-(3-nitrophenyl)-1H-imidazole-2-thione
InChI:
InChI=1S/C16H13N3O2S/c20-19(21)14-8-4-7-13(9-14)15-10-17-16(22)18(15)11-12-5-2-1-3-6-12/h1-10H,11H2,(H,17,22)
InChI Key:
HKCOHNLIPUUJTE-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cccc(c1)c1cnc(n1Cc1ccccc1)S
Properties
Complexity:
469
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
311.073g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
311.359g/mol
Monoisotopic Mass:
311.073g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
93.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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