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N-[2-(Trifluoromethyl)Phenyl]Thiourea
CAS: 1736-71-6 | C8H7F3N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1736-71-6
Molecular Formula:
C8H7F3N2S
Molecular Mass:
220.22 g/mol
Names and Synonyms:
N-[2-(Trifluoromethyl)Phenyl]Thiourea
Thiourea, N-[2-(trifluoromethyl)phenyl]-
Urea, 2-thio-1-(α,α,α-trifluoro-o-tolyl)-
Thiourea, [2-(trifluoromethyl)phenyl]-
N-[2-(Trifluoromethyl)phenyl]thiourea
o-(Trifluoromethyl)phenylthiourea
[2-(Trifluoromethyl)phenyl]thiourea
1-[2-(Trifluoromethyl)phenyl]-2-thiourea
Identifiers:
SMILES:
N=C(S)Nc1ccccc1C(F)(F)F
InChI:
InChI=1S/C8H7F3N2S/c9-8(10,11)5-3-1-2-4-6(5)13-7(12)14/h1-4H,(H3,12,13,14)
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 | 220.22 g/mol | CAS Common Chemistry |
| 220.21899999999994 g/mol | RDKit | |
| 220.028203884 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C=1C=CC=CC1NC(=S)N | CAS Common Chemistry |
| InChI | InChI=1S/C8H7F3N2S/c9-8(10,11)5-3-1-2-4-6(5)13-7(12)14/h1-4H,(H3,12,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=FVXFFFHGYOYYQX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-[2-(Trifluoromethyl)phenyl]thiourea | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 2.9818700000000007 | RDKit |
| Molar Refractivity | 51.7794 | RDKit |
