Back to Search
2-Aminothiophene-3-Carbonitrile
CAS: 4651-82-5 | C5H4N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4651-82-5
Molecular Formula:
C5H4N2S
Molecular Mass:
124.17 g/mol
Names and Synonyms:
2-Aminothiophene-3-Carbonitrile
3-Thiophenecarbonitrile, 2-amino-
2-Amino-3-thiophenecarbonitrile
2-Amino-3-cyanothiophene
2-Aminothiophene-3-carbonitrile
Identifiers:
SMILES:
N#Cc1ccsc1N
InChI:
InChI=1S/C5H4N2S/c6-3-4-1-2-8-5(4)7/h1-2H,7H2
Key Properties
Melting Point
104-105 °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 | 124.17 g/mol | CAS Common Chemistry |
| 124.16799999999999 g/mol | RDKit | |
| 124.009519128 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C=CSC1N | CAS Common Chemistry |
| InChI | InChI=1S/C5H4N2S/c6-3-4-1-2-8-5(4)7/h1-2H,7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XVGHZFWFGXDIOU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 104-105 °C | CAS Common Chemistry |
| Name | 2-Aminothiophene-3-carbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.81 Ų | RDKit |
| LogP | 1.20198 | RDKit |
| Molar Refractivity | 33.44639999999999 | RDKit |
