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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 Weight:
137.207 g/mol
Names and Synonyms:
Thiobenzamide
Thibendiamide
Aminothiocarbonylbenzene
Benzenethiocarboxamide
Benzothioamide
Thiobenzamide
Benzamide, thio-
Benzenecarbothioamide
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)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 137.207 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 137.029920224 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 2 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 | 23.85 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.9417699999999998 | RDKit |
| molecular_mass | 137.21 g/mol | Legacy Database |
| cas-boiling-point | 180 °C None | Legacy Database |
| cas-canonical-smile | S=C(N)C=1C=CC=CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C7H7NS/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=QIOZLISABUUKJY-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 115-116 °C @ Solvent: Water None | Legacy Database |
| cas-name | Thiobenzamide None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 42.256700000000016 | RDKit |
