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2-Thiophenecarbothioamide
CAS: 20300-02-1 | C5H5NS2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20300-02-1
Molecular Formula:
C5H5NS2
Molecular Mass:
143.24 g/mol
Names and Synonyms:
2-Thiophenecarbothioamide
2-Thiophenecarbothioamide
2-Thiophenecarboxamide, thio-
2-Thienylthiocarboxamide
2-Thiophenethiocarboxamide
2-Thiocarbamoylthiophene
2-(Aminothiocarbonyl)thiophene
Thiophene-2-carbothioic acid amide
Thien-2-carbothioic acid amide
Identifiers:
SMILES:
NC(=S)c1cccs1
InChI:
InChI=1S/C5H5NS2/c6-5(7)4-2-1-3-8-4/h1-3H,(H2,6,7)
Key Properties
Melting Point
110-111 °C @ Solvent: Water
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 | 143.24 g/mol | CAS Common Chemistry |
| 143.23599999999996 g/mol | RDKit | |
| 142.98634116 g/mol | RDKit | |
| Canonical SMILES | S=C(N)C=1SC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H5NS2/c6-5(7)4-2-1-3-8-4/h1-3H,(H2,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=HDXYHAPUCGQOBX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 110-111 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 2-Thiophenecarbothioamide | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 1.3823 | RDKit |
| Molar Refractivity | 40.20640000000001 | RDKit |
