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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
Names and Synonyms:
Thiobenzamide
Benzenecarbothioamide
Benzamide, thio-
Thiobenzamide
Benzothioamide
Benzenethiocarboxamide
Aminothiocarbonylbenzene
Thibendiamide
Identifiers:
SMILES:
N=C(S)c1ccccc1
InChI:
InChI=1S/C7H7NS/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)
Key Properties
Boiling Point
180 °C
CAS Common Chemistry
Melting Point
115-116 °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 | 137.21 g/mol | CAS Common Chemistry |
| 137.207 g/mol | RDKit | |
| 137.029920224 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 42.256700000000016 | RDKit |
