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Home > Indoles and Oxindole > 176649-06-2
176649-06-2 | (1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl)thiourea
CAS No: 176649-06-2 Catalog No: AG019IWN MDL No:MFCD04635858
Product Description
Catalog Number:
AG019IWN
Chemical Name:
(1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl)thiourea
CAS Number:
176649-06-2
Molecular Formula:
C9H11N3O2S
Molecular Weight:
225.2675
MDL Number:
MFCD04635858
IUPAC Name:
(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)thiourea
InChI:
InChI=1S/C9H11N3O2S/c10-9(15)11-12-7(13)5-3-1-2-4-6(5)8(12)14/h1-2,5-6H,3-4H2,(H3,10,11,15)
InChI Key:
QBAAYXISGAYMGG-UHFFFAOYSA-N
SMILES:
NC(=S)NN1C(=O)C2C(C1=O)CC=CC2
Properties
Complexity:
340
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
225.057g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
225.266g/mol
Monoisotopic Mass:
225.057g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
108A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.1
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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