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114772-19-9 | 2H-Imidazole-2-thione, 1,3-dihydro-5-(hydroxymethyl)-1-[(4-nitrophenyl)methyl]-
CAS No: 114772-19-9 Catalog No: AG000F76 MDL No:
Product Description
Catalog Number:
AG000F76
Chemical Name:
2H-Imidazole-2-thione, 1,3-dihydro-5-(hydroxymethyl)-1-[(4-nitrophenyl)methyl]-
CAS Number:
114772-19-9
Molecular Formula:
C11H11N3O3S
Molecular Weight:
265.2883
IUPAC Name:
4-(hydroxymethyl)-3-[(4-nitrophenyl)methyl]-1H-imidazole-2-thione
InChI:
InChI=1S/C11H11N3O3S/c15-7-10-5-12-11(18)13(10)6-8-1-3-9(4-2-8)14(16)17/h1-5,15H,6-7H2,(H,12,18)
InChI Key:
KHWHBHFUZBUCJW-UHFFFAOYSA-N
SMILES:
OCc1c[nH]c(=S)n1Cc1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
372
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
265.052g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
265.287g/mol
Monoisotopic Mass:
265.052g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
113A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.4
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