Back to Search
2-Thiophenecarboxamide
CAS: 5813-89-8 | C5H5NOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5813-89-8
Molecular Formula:
C5H5NOS
Molecular Mass:
127.17 g/mol
Names and Synonyms:
2-Thiophenecarboxamide
2-Thiophenecarboxamide
2-Thenamide
2-(Aminocarbonyl)thiophene
NSC 109369
Identifiers:
SMILES:
NC(=O)c1cccs1
InChI:
InChI=1S/C5H5NOS/c6-5(7)4-2-1-3-8-4/h1-3H,(H2,6,7)
Key Properties
Melting Point
181-183 °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 | 127.17 g/mol | CAS Common Chemistry |
| 127.16799999999998 g/mol | RDKit | |
| 127.00918478 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C=1SC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H5NOS/c6-5(7)4-2-1-3-8-4/h1-3H,(H2,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=DENPQNAWGQXKCU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 181-183 °C | CAS Common Chemistry |
| Name | 2-Thiophenecarboxamide | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.09 Ų | RDKit |
| LogP | 0.8470000000000001 | RDKit |
| Molar Refractivity | 32.8369 | RDKit |
