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Molecule
2-Thiophenecarbothioamide
CAS: 20300-02-1 · C5H5NS2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 20300-02-1
- Molecular Formula
- C5H5NS2
- Molecular Mass
- 143.24 g/mol
Identifiers
CAS Registry Number
20300-02-1
SMILES
NC(=S)c1cccs1
InChI Key
HDXYHAPUCGQOBX-UHFFFAOYSA-N
InChI
InChI=1S/C5H5NS2/c6-5(7)4-2-1-3-8-4/h1-3H,(H2,6,7)
Names and Synonyms
- 2-Thiophenecarbothioamide Synonym
- 2-Thiophenecarbothioamide Synonym
- 2-Thiophenecarboxamide, thio- Synonym
- 2-Thienylthiocarboxamide Synonym
- 2-Thiophenethiocarboxamide Synonym
- 2-Thiocarbamoylthiophene Synonym
- 2-(Aminothiocarbonyl)thiophene Synonym
- Thiophene-2-carbothioic acid amide Synonym
- Thien-2-carbothioic acid amide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 143.24 g/mol | CAS Common Chemistry |
| 143.23599999999996 g/mol | RDKit | |
| 143.236 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 142.98634116 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 143.24 g/mol. Edit any field — others recompute live.
