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N-(2-Nitrophenyl)Hydrazinecarbothioamide
CAS: 73305-12-1 | C7H8N4O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
73305-12-1
Molecular Formula:
C7H8N4O2S
Molecular Mass:
212.23 g/mol
Names and Synonyms:
N-(2-Nitrophenyl)Hydrazinecarbothioamide
Hydrazinecarbothioamide, N-(2-nitrophenyl)-
N-(2-Nitrophenyl)hydrazinecarbothioamide
4-(2-Nitrophenyl)-3-thiosemicarbazide
1-Amino-3-(2-nitrophenyl)thiourea
3-Amino-1-(2-nitrophenyl)thiourea
Identifiers:
SMILES:
NNC(S)=Nc1ccccc1[N+](=O)[O-]
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)
Key Properties
Melting Point
72 °C @ Solvent: Ethanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
4
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.23 g/mol | CAS Common Chemistry |
| 212.23399999999998 g/mol | RDKit | |
| 212.036796496 g/mol | RDKit | |
| 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 | RDKit |
