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Zileuton
CAS: 111406-87-2 | C11H12N2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
111406-87-2
Molecular Formula:
C11H12N2O2S
Molecular Mass:
236.30 g/mol
Names and Synonyms:
Zileuton
Urea, N-(1-benzo[b]thien-2-ylethyl)-N-hydroxy-
N-(1-Benzo[b]thien-2-ylethyl)-N-hydroxyurea
Zileuton
A 64077
Abbott 64077
Zyflo
Leutrol
Griluto-CR
1-[1-(1-Benzothiophen-2-yl)ethyl]-1-hydroxyurea
Identifiers:
SMILES:
CC(c1cc2ccccc2s1)N(O)C(=N)O
InChI:
InChI=1S/C11H12N2O2S/c1-7(13(15)11(12)14)10-6-8-4-2-3-5-9(8)16-10/h2-7,15H,1H3,(H2,12,14)
Key Properties
Melting Point
157-158 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 236.30 g/mol | CAS Common Chemistry |
| 236.296 g/mol | RDKit | |
| 236.061948624 g/mol | RDKit | |
| Canonical SMILES | O=C(N)N(O)C(C=1SC=2C=CC=CC2C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H12N2O2S/c1-7(13(15)11(12)14)10-6-8-4-2-3-5-9(8)16-10/h2-7,15H,1H3,(H2,12,14) | CAS Common Chemistry |
| InChI Key | InChIKey=MWLSOWXNZPKENC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 157-158 °C | CAS Common Chemistry |
| Name | Zileuton | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 67.55 Ų | RDKit |
| LogP | 3.1462700000000003 | RDKit |
| Molar Refractivity | 64.22100000000002 | RDKit |
