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1,1-Dimethylethyl N-4-Thiazolylcarbamate
CAS: 1235406-42-4 | C8H12N2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1235406-42-4
Molecular Formula:
C8H12N2O2S
Molecular Mass:
200.26 g/mol
Names and Synonyms:
1,1-Dimethylethyl N-4-Thiazolylcarbamate
Carbamic acid, N-4-thiazolyl-, 1,1-dimethylethyl ester
1,1-Dimethylethyl N-4-thiazolylcarbamate
(1,3-Thiazol-4-yl)carbamic acid tert-butyl ester
Thiazol-4-ylcarbamic acid tert-butyl ester
Identifiers:
SMILES:
CC(C)(C)OC(O)=Nc1cscn1
InChI:
InChI=1S/C8H12N2O2S/c1-8(2,3)12-7(11)10-6-4-13-5-9-6/h4-5H,1-3H3,(H,10,11)
Key Properties
Melting Point
153-155 °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 | 200.26 g/mol | CAS Common Chemistry |
| 200.263 g/mol | RDKit | |
| 200.061948624 g/mol | RDKit | |
| 289.09 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC(C)(C)C)NC=1N=CSC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H12N2O2S/c1-8(2,3)12-7(11)10-6-4-13-5-9-6/h4-5H,1-3H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=NNPOFSOQPYVUDW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 153-155 °C | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl N-4-thiazolylcarbamate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| 12 | chempirical lib | |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| 3 | chempirical lib | |
| Aromatic Ring Count | 1 | RDKit |
| 0 | chempirical lib | |
| Topological Polar Surface Area | 54.71 Ų | RDKit |
| 54.18 Ų | chempirical lib | |
| LogP | 2.5037000000000003 | RDKit |
| 2.5037 | RDKit | |
| 0.83 | chempirical lib | |
| Molar Refractivity | 52.675800000000024 | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| 0.71 | chempirical lib |
Related Molecules
Other compounds with formula C8H12N2O2S
