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4-(4-Fluorophenyl)Thiosemicarbazide
CAS: 330-94-9 | C7H8FN3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
330-94-9
Molecular Formula:
C7H8FN3S
Molecular Mass:
185.23 g/mol
Names and Synonyms:
4-(4-Fluorophenyl)Thiosemicarbazide
Hydrazinecarbothioamide, N-(4-fluorophenyl)-
Semicarbazide, 4-(p-fluorophenyl)-3-thio-
N-(4-Fluorophenyl)hydrazinecarbothioamide
4-(p-Fluorophenyl)-3-thiosemicarbazide
4-(p-Fluorophenyl)thiosemicarbazide
Flusone
4-(4-Fluorophenyl)thiosemicarbazide
4-(4-Fluorophenyl)-3-thiosemicarbazide
N-(4-Fluorophenyl)thiosemicarbazide
3-Amino-1-(4-fluorophenyl)thiourea
Identifiers:
SMILES:
NN=C(S)Nc1ccc(F)cc1
InChI:
InChI=1S/C7H8FN3S/c8-5-1-3-6(4-2-5)10-7(12)11-9/h1-4H,9H2,(H2,10,11,12)
Key Properties
Melting Point
177-178 °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 | 185.23 g/mol | CAS Common Chemistry |
| 185.22699999999998 g/mol | RDKit | |
| 185.042296476 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=C(C=C1)NC(=S)NN | CAS Common Chemistry |
| InChI | InChI=1S/C7H8FN3S/c8-5-1-3-6(4-2-5)10-7(12)11-9/h1-4H,9H2,(H2,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=HDQJJEUAWXLNCD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 177-178 °C | CAS Common Chemistry |
| Name | 4-(4-Fluorophenyl)thiosemicarbazide | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 50.41 Ų | RDKit |
| LogP | 1.3970999999999998 | RDKit |
| Molar Refractivity | 50.63110000000001 | RDKit |
