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Molecule
Thiobenzamide
CAS: 2227-79-4 · C7H7NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2227-79-4
- Molecular Formula
- C7H7NS
- Molecular Mass
- 137.21 g/mol
Identifiers
CAS Registry Number
2227-79-4
SMILES
N=C(S)c1ccccc1
InChI Key
QIOZLISABUUKJY-UHFFFAOYSA-N
InChI
InChI=1S/C7H7NS/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)
Names and Synonyms
- Thiobenzamide Common Name
- Benzenecarbothioamide Synonym
- Benzamide, thio- Synonym
- Thiobenzamide Synonym
- Benzothioamide Synonym
- Benzenethiocarboxamide Synonym
- Aminothiocarbonylbenzene Synonym
- Thibendiamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 137.21 g/mol | CAS Common Chemistry |
| 137.207 g/mol | RDKit | |
| 137.2 g/mol | chempirical lib | |
| Boiling Point | 180 °C | CAS Common Chemistry |
| Canonical SMILES | S=C(N)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7NS/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=QIOZLISABUUKJY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 115-116 °C @ Solvent: Water | CAS Common Chemistry |
| Name | Thiobenzamide | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.85 Ų | RDKit |
| LogP | 1.9417699999999998 | RDKit |
| 1.9418 | RDKit | |
| Molar Refractivity | 42.256700000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 137.029920224 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 = 137.21 g/mol. Edit any field — others recompute live.
