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173352-50-6 | 1-(2-Phenylethyl)-1H-benzimidazole-2-thiol
CAS No: 173352-50-6 Catalog No: AG00HZLY MDL No:MFCD01926164
Product Description
Catalog Number:
AG00HZLY
Chemical Name:
1-(2-Phenylethyl)-1H-benzimidazole-2-thiol
CAS Number:
173352-50-6
Molecular Formula:
C15H14N2S
Molecular Weight:
254.3501
MDL Number:
MFCD01926164
IUPAC Name:
3-(2-phenylethyl)-1H-benzimidazole-2-thione
InChI:
InChI=1S/C15H14N2S/c18-15-16-13-8-4-5-9-14(13)17(15)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,16,18)
InChI Key:
UDCRTYXGUIEZPV-UHFFFAOYSA-N
SMILES:
Sc1nc2c(n1CCc1ccccc1)cccc2
Properties
Complexity:
299
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
254.088g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
254.351g/mol
Monoisotopic Mass:
254.088g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
47.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
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