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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 Weight:
143.23599999999996 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)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 143.24 g/mol | Legacy Database |
| cas-canonical-smile | S=C(N)C=1SC=CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C5H5NS2/c6-5(7)4-2-1-3-8-4/h1-3H,(H2,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=HDXYHAPUCGQOBX-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 110-111 °C @ Solvent: Water None | Legacy Database |
| cas-name | 2-Thiophenecarbothioamide None | Legacy Database |
| LogP | 1.3823 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 143.23599999999996 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 142.98634116 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.02 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.20640000000001 | RDKit |
