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Thioacetamide
CAS: 62-55-5 | C2H5NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
62-55-5
Molecular Formula:
C2H5NS
Molecular Mass:
75.14 g/mol
Names and Synonyms:
Thioacetamide
Ethanethioamide
Acetamide, thio-
Acetimidic acid, thio-
Acetothioamide
TAA
Thioacetamide
Thiacetamide
NSC 2120
Identifiers:
SMILES:
CC(=N)S
InChI:
InChI=1S/C2H5NS/c1-2(3)4/h1H3,(H2,3,4)
Key Properties
Melting Point
113-114 °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 | 75.14 g/mol | CAS Common Chemistry |
| 75.136 g/mol | RDKit | |
| 75.01427016 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Thioacetamide | CAS Common Chemistry |
| Canonical SMILES | S=C(N)C | CAS Common Chemistry |
| InChI | InChI=1S/C2H5NS/c1-2(3)4/h1H3,(H2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=YUKQRDCYNOVPGJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 113-114 °C | CAS Common Chemistry |
| Name | Thioacetamide | CAS Common Chemistry |
| Heavy Atom Count | 4 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 23.85 Ų | RDKit |
| LogP | 0.91337 | RDKit |
| Molar Refractivity | 22.386699999999998 | RDKit |
