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2254-94-6 | N-METHYLBENZOTHIAZOLE-2-THIONE
CAS No: 2254-94-6 Catalog No: AG00BCD3 MDL No:MFCD00005817
Product Description
Catalog Number:
AG00BCD3
Chemical Name:
N-METHYLBENZOTHIAZOLE-2-THIONE
CAS Number:
2254-94-6
MDL Number:
MFCD00005817
IUPAC Name:
3-methyl-1,3-benzothiazole-2-thione
InChI:
InChI=1S/C8H7NS2/c1-9-6-4-2-3-5-7(6)11-8(9)10/h2-5H,1H3
InChI Key:
IRNRNPNZAKHEAW-UHFFFAOYSA-N
EC Number:
218-852-9
NSC Number:
66551
Properties
Complexity:
181
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
181.002g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
181.271g/mol
Monoisotopic Mass:
181.002g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
60.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
| Synthesis, structural characterization, and computational studies of novel diiodine adducts with the heterocyclic thioamides N-methylbenzothiazole-2-thione and benzimidazole-2-thione: implications with the mechanism of action of antithyroid drugs. | Inorganic chemistry 20051114 |
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