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Molecule
N-(2-Nitrophenyl)Hydrazinecarbothioamide
CAS: 73305-12-1 · C7H8N4O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 73305-12-1
- Molecular Formula
- C7H8N4O2S
- Molecular Mass
- 212.23 g/mol
Identifiers
CAS Registry Number
73305-12-1
SMILES
NNC(S)=Nc1ccccc1[N+](=O)[O-]
InChI Key
SCSGXHUQNKDYPY-UHFFFAOYSA-N
InChI
InChI=1S/C7H8N4O2S/c8-10-7(14)9-5-3-1-2-4-6(5)11(12)13/h1-4H,8H2,(H2,9,10,14)
Names and Synonyms
- N-(2-Nitrophenyl)Hydrazinecarbothioamide Synonym
- Hydrazinecarbothioamide, N-(2-nitrophenyl)- Synonym
- N-(2-Nitrophenyl)hydrazinecarbothioamide Synonym
- 4-(2-Nitrophenyl)-3-thiosemicarbazide Synonym
- 1-Amino-3-(2-nitrophenyl)thiourea Synonym
- 3-Amino-1-(2-nitrophenyl)thiourea Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.23 g/mol | CAS Common Chemistry |
| 212.23399999999998 g/mol | RDKit | |
| 212.234 g/mol | RDKit | |
| 212.227 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C=1C=CC=CC1NC(=S)NN | CAS Common Chemistry |
| InChI | InChI=1S/C7H8N4O2S/c8-10-7(14)9-5-3-1-2-4-6(5)11(12)13/h1-4H,8H2,(H2,9,10,14) | CAS Common Chemistry |
| InChI Key | InChIKey=SCSGXHUQNKDYPY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 72 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | N-(2-Nitrophenyl)hydrazinecarbothioamide | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 93.55 Ų | RDKit |
| LogP | 0.9754 | RDKit |
| Molar Refractivity | 56.5005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 212.036796496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 212.23 g/mol. Edit any field — others recompute live.
