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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 Weight:
124.16799999999999 g/mol
Names and Synonyms:
2-Aminothiophene-3-Carbonitrile
2-Aminothiophene-3-carbonitrile
2-Amino-3-cyanothiophene
2-Amino-3-thiophenecarbonitrile
3-Thiophenecarbonitrile, 2-amino-
Identifiers:
SMILES:
N#Cc1ccsc1N
InChI:
InChI=1S/C5H4N2S/c6-3-4-1-2-8-5(4)7/h1-2H,7H2
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 | 124.16799999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 124.009519128 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 49.81 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.20198 | RDKit |
| molecular_mass | 124.17 g/mol | Legacy Database |
| cas-canonical-smile | N#CC=1C=CSC1N None | Legacy Database |
| cas-inchi | InChI=1S/C5H4N2S/c6-3-4-1-2-8-5(4)7/h1-2H,7H2 None | Legacy Database |
| cas-inchi-key | InChIKey=XVGHZFWFGXDIOU-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 104-105 °C None | Legacy Database |
| cas-name | 2-Aminothiophene-3-carbonitrile None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.44639999999999 | RDKit |
