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N-(2,4-Difluorophenyl)Thiourea
CAS: 175277-76-6 | C7H6F2N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
175277-76-6
Molecular Formula:
C7H6F2N2S
Molecular Mass:
188.20 g/mol
Names and Synonyms:
N-(2,4-Difluorophenyl)Thiourea
Thiourea, N-(2,4-difluorophenyl)-
Thiourea, (2,4-difluorophenyl)-
N-(2,4-Difluorophenyl)thiourea
NSC 370368
1-(2,4-Difluorophenyl)-2-thiourea
(2,4-Difluorophenyl)thiourea
Identifiers:
SMILES:
N=C(S)Nc1ccc(F)cc1F
InChI:
InChI=1S/C7H6F2N2S/c8-4-1-2-6(5(9)3-4)11-7(10)12/h1-3H,(H3,10,11,12)
Key Properties
Melting Point
168-170 °C @ Solvent: Acetone, Toluene
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 | 188.20 g/mol | CAS Common Chemistry |
| 188.20199999999997 g/mol | RDKit | |
| 188.021975632 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=C(NC(=S)N)C(F)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6F2N2S/c8-4-1-2-6(5(9)3-4)11-7(10)12/h1-3H,(H3,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=DZZSKQFBAGZNSH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 168-170 °C @ Solvent: Acetone, Toluene | CAS Common Chemistry |
| Name | N-(2,4-Difluorophenyl)thiourea | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.88 Ų | RDKit |
| LogP | 2.24127 | RDKit |
| Molar Refractivity | 46.693400000000004 | RDKit |
