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4800-53-7 | 1-ethyl-6-methoxyquinoline-2(1H)-thione
CAS No: 4800-53-7 Catalog No: AG00DI5J MDL No:MFCD00509095
Product Description
Catalog Number:
AG00DI5J
Chemical Name:
1-ethyl-6-methoxyquinoline-2(1H)-thione
CAS Number:
4800-53-7
Molecular Formula:
C12H13NOS
Molecular Weight:
219.3027
MDL Number:
MFCD00509095
IUPAC Name:
1-ethyl-6-methoxyquinoline-2-thione
InChI:
InChI=1S/C12H13NOS/c1-3-13-11-6-5-10(14-2)8-9(11)4-7-12(13)15/h4-8H,3H2,1-2H3
InChI Key:
XTCNECLGISWWCO-UHFFFAOYSA-N
SMILES:
COc1ccc2c(c1)ccc(=S)n2CC
EC Number:
225-359-2
Properties
Complexity:
277
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
219.072g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
219.302g/mol
Monoisotopic Mass:
219.072g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
44.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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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