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2881-38-1 | 1H-Imidazole-4-carboxylic acid, 2,3-dihydro-3-(1-phenylethyl)-2-thioxo-, methyl ester
CAS No: 2881-38-1 Catalog No: AG002WLM MDL No:
Product Description
Catalog Number:
AG002WLM
Chemical Name:
1H-Imidazole-4-carboxylic acid, 2,3-dihydro-3-(1-phenylethyl)-2-thioxo-, methyl ester
CAS Number:
2881-38-1
Molecular Formula:
C13H14N2O2S
Molecular Weight:
262.3275
IUPAC Name:
methyl 3-(1-phenylethyl)-2-sulfanylidene-1H-imidazole-4-carboxylate
InChI:
InChI=1S/C13H14N2O2S/c1-9(10-6-4-3-5-7-10)15-11(12(16)17-2)8-14-13(15)18/h3-9H,1-2H3,(H,14,18)
InChI Key:
NWCPYHVKKGNOBM-UHFFFAOYSA-N
SMILES:
COC(=O)c1c[nH]c(=S)n1C(c1ccccc1)C
EC Number:
220-731-0
NSC Number:
168561
Properties
Complexity:
375
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
262.078g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
262.327g/mol
Monoisotopic Mass:
262.078g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
73.7A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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