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Molecule
2-Amino-3-Thiophenecarboxamide
CAS: 14080-51-4 · C5H6N2OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 14080-51-4
- Molecular Formula
- C5H6N2OS
- Molecular Mass
- 142.18 g/mol
Identifiers
CAS Registry Number
14080-51-4
SMILES
NC(=O)c1ccsc1N
InChI Key
WHZIZZOTISTHCT-UHFFFAOYSA-N
InChI
InChI=1S/C5H6N2OS/c6-4(8)3-1-2-9-5(3)7/h1-2H,7H2,(H2,6,8)
Names and Synonyms
- 2-Amino-3-Thiophenecarboxamide Synonym
- 3-Thiophenecarboxamide, 2-amino- Synonym
- 2-Amino-3-thiophenecarboxamide Synonym
- 2-Aminothiophene-3-carboxamide Synonym
- 2-Amino-3-carbamoylthiophene Synonym
- 2-Amino-thiophene-3-carboxylic acid amide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.18 g/mol | CAS Common Chemistry |
| 142.18299999999996 g/mol | RDKit | |
| 142.183 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C=1C=CSC1N | CAS Common Chemistry |
| InChI | InChI=1S/C5H6N2OS/c6-4(8)3-1-2-9-5(3)7/h1-2H,7H2,(H2,6,8) | CAS Common Chemistry |
| InChI Key | InChIKey=WHZIZZOTISTHCT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Amino-3-thiophenecarboxamide | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.11 Ų | RDKit |
| LogP | 0.42920000000000014 | RDKit |
| 0.4292 | RDKit | |
| Molar Refractivity | 37.2493 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 142.020083812 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 142.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H6N2OS.
