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10237-48-6 | 1,2,4-Triazine-3,5(2H,4H)-dione, 6-(2-propen-1-ylthio)-
CAS No: 10237-48-6 Catalog No: AG0007AQ MDL No:
Product Description
Catalog Number:
AG0007AQ
Chemical Name:
1,2,4-Triazine-3,5(2H,4H)-dione, 6-(2-propen-1-ylthio)-
CAS Number:
10237-48-6
Molecular Formula:
C6H7N3O2S
Molecular Weight:
185.2037
IUPAC Name:
6-prop-2-enylsulfanyl-2H-1,2,4-triazine-3,5-dione
InChI:
InChI=1S/C6H7N3O2S/c1-2-3-12-5-4(10)7-6(11)9-8-5/h2H,1,3H2,(H2,7,9,10,11)
InChI Key:
GQRGHKDRHYUZMY-UHFFFAOYSA-N
SMILES:
C=CCSc1n[nH]c(=O)[nH]c1=O
NSC Number:
107688
Properties
Complexity:
262
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
185.026g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
185.201g/mol
Monoisotopic Mass:
185.026g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
95.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7
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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