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175202-68-3 | 1H-Pyrazole-1-ethanethioamide, 4-bromo-3,5-dimethyl-
CAS No: 175202-68-3 Catalog No: AG0020I8 MDL No:MFCD00084905
Product Description
Catalog Number:
AG0020I8
Chemical Name:
1H-Pyrazole-1-ethanethioamide, 4-bromo-3,5-dimethyl-
CAS Number:
175202-68-3
Molecular Formula:
C7H10BrN3S
Molecular Weight:
248.1434
MDL Number:
MFCD00084905
IUPAC Name:
2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethanethioamide
InChI:
InChI=1S/C7H10BrN3S/c1-4-7(8)5(2)11(10-4)3-6(9)12/h3H2,1-2H3,(H2,9,12)
InChI Key:
GCUCQQALIUJZMT-UHFFFAOYSA-N
SMILES:
NC(=S)Cn1nc(c(c1C)Br)C
Properties
Complexity:
188
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
246.978g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
248.142g/mol
Monoisotopic Mass:
246.978g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
75.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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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