Back to Search
Molecule
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
Identifiers
CAS Registry Number
1736-71-6
SMILES
N=C(S)Nc1ccccc1C(F)(F)F
InChI Key
FVXFFFHGYOYYQX-UHFFFAOYSA-N
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)
Names and Synonyms
- N-[2-(Trifluoromethyl)Phenyl]Thiourea Synonym
- Thiourea, N-[2-(trifluoromethyl)phenyl]- Synonym
- Urea, 2-thio-1-(α,α,α-trifluoro-o-tolyl)- Synonym
- Thiourea, [2-(trifluoromethyl)phenyl]- Synonym
- N-[2-(Trifluoromethyl)phenyl]thiourea Synonym
- o-(Trifluoromethyl)phenylthiourea Synonym
- [2-(Trifluoromethyl)phenyl]thiourea Synonym
- 1-[2-(Trifluoromethyl)phenyl]-2-thiourea Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 220.22 g/mol | CAS Common Chemistry |
| 220.21899999999994 g/mol | RDKit | |
| 220.219 g/mol | RDKit | |
| 220.212 g/mol | chempirical lib | |
| 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 |
| 2.9819 | RDKit | |
| Molar Refractivity | 51.7794 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 220.028203884 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
Convert
Quick conversion
MW = 220.22 g/mol. Edit any field — others recompute live.
