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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 Weight:
142.18299999999996 g/mol
Names and Synonyms:
2-Amino-3-Thiophenecarboxamide
3-Thiophenecarboxamide, 2-amino-
2-Amino-3-thiophenecarboxamide
2-Aminothiophene-3-carboxamide
2-Amino-3-carbamoylthiophene
2-Amino-thiophene-3-carboxylic acid amide
Identifiers:
SMILES:
NC(=O)c1ccsc1N
InChI:
InChI=1S/C5H6N2OS/c6-4(8)3-1-2-9-5(3)7/h1-2H,7H2,(H2,6,8)
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 |
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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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 142.18299999999996 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 142.020083812 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 69.11 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.42920000000000014 | RDKit |
| molecular_mass | 142.18 g/mol | Legacy Database |
| cas-canonical-smile | O=C(N)C=1C=CSC1N None | Legacy Database |
| cas-inchi | InChI=1S/C5H6N2OS/c6-4(8)3-1-2-9-5(3)7/h1-2H,7H2,(H2,6,8) None | Legacy Database |
| cas-inchi-key | InChIKey=WHZIZZOTISTHCT-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-Amino-3-thiophenecarboxamide None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.2493 | RDKit |
