Back to Search
N-(4-Fluorophenyl)Thiourea
CAS: 459-05-2 | C7H7FN2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
459-05-2
Molecular Formula:
C7H7FN2S
Molecular Mass:
170.21 g/mol
Names and Synonyms:
N-(4-Fluorophenyl)Thiourea
Thiourea, N-(4-fluorophenyl)-
Urea, 1-(p-fluorophenyl)-2-thio-
Thiourea, (4-fluorophenyl)-
N-(4-Fluorophenyl)thiourea
p-Fluorophenylthiourea
(4-Fluorophenyl)thiourea
1-(4-Fluorophenyl)thiourea
Identifiers:
SMILES:
N=C(S)Nc1ccc(F)cc1
InChI:
InChI=1S/C7H7FN2S/c8-5-1-3-6(4-2-5)10-7(9)11/h1-4H,(H3,9,10,11)
Key Properties
Melting Point
164 °C
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 | 170.21 g/mol | CAS Common Chemistry |
| 170.212 g/mol | RDKit | |
| 170.031397444 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 46.73540000000001 | RDKit |
