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Molecule
N-(4-Fluorophenyl)Thiourea
CAS: 459-05-2 · C7H7FN2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 459-05-2
- Molecular Formula
- C7H7FN2S
- Molecular Mass
- 170.21 g/mol
Identifiers
CAS Registry Number
459-05-2
SMILES
N=C(S)Nc1ccc(F)cc1
InChI Key
BRWKXKNZRVALNZ-UHFFFAOYSA-N
InChI
InChI=1S/C7H7FN2S/c8-5-1-3-6(4-2-5)10-7(9)11/h1-4H,(H3,9,10,11)
Names and Synonyms
- N-(4-Fluorophenyl)Thiourea Common Name
- Thiourea, N-(4-fluorophenyl)- Synonym
- Urea, 1-(p-fluorophenyl)-2-thio- Synonym
- Thiourea, (4-fluorophenyl)- Synonym
- N-(4-Fluorophenyl)thiourea Synonym
- p-Fluorophenylthiourea Synonym
- (4-Fluorophenyl)thiourea Synonym
- 1-(4-Fluorophenyl)thiourea Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.21 g/mol | CAS Common Chemistry |
| 170.212 g/mol | RDKit | |
| 170.205 g/mol | chempirical lib | |
| Canonical SMILES | FC1=CC=C(C=C1)NC(=S)N | CAS Common Chemistry |
| InChI | InChI=1S/C7H7FN2S/c8-5-1-3-6(4-2-5)10-7(9)11/h1-4H,(H3,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=BRWKXKNZRVALNZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 164 °C | CAS Common Chemistry |
| Name | N-(4-Fluorophenyl)thiourea | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 2.1021699999999996 | RDKit |
| 2.1022 | RDKit | |
| Molar Refractivity | 46.73540000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 170.031397444 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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20
0 ppm
| 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 = 170.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7FN2S.
