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Molecule
N-(2,4-Difluorophenyl)Thiourea
CAS: 175277-76-6 · C7H6F2N2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 175277-76-6
- Molecular Formula
- C7H6F2N2S
- Molecular Mass
- 188.20 g/mol
Identifiers
CAS Registry Number
175277-76-6
SMILES
N=C(S)Nc1ccc(F)cc1F
InChI Key
DZZSKQFBAGZNSH-UHFFFAOYSA-N
InChI
InChI=1S/C7H6F2N2S/c8-4-1-2-6(5(9)3-4)11-7(10)12/h1-3H,(H3,10,11,12)
Names and Synonyms
- N-(2,4-Difluorophenyl)Thiourea Synonym
- Thiourea, N-(2,4-difluorophenyl)- Synonym
- Thiourea, (2,4-difluorophenyl)- Synonym
- N-(2,4-Difluorophenyl)thiourea Synonym
- NSC 370368 Synonym
- 1-(2,4-Difluorophenyl)-2-thiourea Synonym
- (2,4-Difluorophenyl)thiourea Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.20 g/mol | CAS Common Chemistry |
| 188.20199999999997 g/mol | RDKit | |
| 188.202 g/mol | RDKit | |
| 188.195 g/mol | chempirical lib | |
| 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 |
| 2.2413 | RDKit | |
| Molar Refractivity | 46.693400000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 188.021975632 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 188.20 g/mol. Edit any field — others recompute live.
