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Molecule
4-(4-Fluorophenyl)Thiosemicarbazide
CAS: 330-94-9 · C7H8FN3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 330-94-9
- Molecular Formula
- C7H8FN3S
- Molecular Mass
- 185.23 g/mol
Identifiers
CAS Registry Number
330-94-9
SMILES
NN=C(S)Nc1ccc(F)cc1
InChI Key
HDQJJEUAWXLNCD-UHFFFAOYSA-N
InChI
InChI=1S/C7H8FN3S/c8-5-1-3-6(4-2-5)10-7(12)11-9/h1-4H,9H2,(H2,10,11,12)
Names and Synonyms
- 4-(4-Fluorophenyl)Thiosemicarbazide Systematic Name
- Hydrazinecarbothioamide, N-(4-fluorophenyl)- Synonym
- Semicarbazide, 4-(p-fluorophenyl)-3-thio- Synonym
- N-(4-Fluorophenyl)hydrazinecarbothioamide Synonym
- 4-(p-Fluorophenyl)-3-thiosemicarbazide Synonym
- 4-(p-Fluorophenyl)thiosemicarbazide Synonym
- Flusone Synonym
- 4-(4-Fluorophenyl)thiosemicarbazide Synonym
- 4-(4-Fluorophenyl)-3-thiosemicarbazide Synonym
- N-(4-Fluorophenyl)thiosemicarbazide Synonym
- 3-Amino-1-(4-fluorophenyl)thiourea Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 185.23 g/mol | CAS Common Chemistry |
| 185.22699999999998 g/mol | RDKit | |
| 185.227 g/mol | RDKit | |
| 185.22 g/mol | chempirical lib | |
| 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 |
| 1.3971 | RDKit | |
| Molar Refractivity | 50.63110000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 185.042296476 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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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 = 185.23 g/mol. Edit any field — others recompute live.
