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Molecule
4-Fluorothiobenzamide
CAS: 22179-72-2 · C7H6FNS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 22179-72-2
- Molecular Formula
- C7H6FNS
- Molecular Mass
- 155.20 g/mol
Identifiers
CAS Registry Number
22179-72-2
SMILES
NC(=S)c1ccc(F)cc1
InChI Key
VQFOHZWOKJQOGO-UHFFFAOYSA-N
InChI
InChI=1S/C7H6FNS/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H2,9,10)
Names and Synonyms
- 4-Fluorothiobenzamide Systematic Name
- Benzenecarbothioamide, 4-fluoro- Synonym
- Benzamide, p-fluorothio- Synonym
- 4-Fluorobenzenecarbothioamide Synonym
- 4-Fluorothiobenzamide Synonym
- 4-Fluoro-1-benzenecarbothioamide Synonym
- 4-Fluorobenzothioamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 155.20 g/mol | CAS Common Chemistry |
| 155.19699999999997 g/mol | RDKit | |
| 155.197 g/mol | RDKit | |
| 155.19 g/mol | chempirical lib | |
| Canonical SMILES | FC1=CC=C(C=C1)C(=S)N | CAS Common Chemistry |
| InChI | InChI=1S/C7H6FNS/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H2,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=VQFOHZWOKJQOGO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 148 °C @ Solvent: Cyclohexane | CAS Common Chemistry |
| Name | 4-Fluorothiobenzamide | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 1.4599 | RDKit |
| Molar Refractivity | 42.28740000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 155.020498412 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 = 155.20 g/mol. Edit any field — others recompute live.
