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N-(2,6-Dimethylphenyl)Hydrazinecarbothioamide
CAS: 71058-35-0 | C9H13N3S
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
71058-35-0
Molecular Formula:
C9H13N3S
Molecular Mass:
195.29 g/mol
Names and Synonyms:
N-(2,6-Dimethylphenyl)Hydrazinecarbothioamide
Hydrazinecarbothioamide, N-(2,6-dimethylphenyl)-
N-(2,6-Dimethylphenyl)hydrazinecarbothioamide
4-(2,6-Dimethylphenyl)thiosemicarbazide
1-Amino-3-(2,6-dimethylphenyl)thiourea
4-(2,6-Dimethylphenyl)-3-thiosemicarbazide
3-Amino-1-(2,6-dimethylphenyl)thiourea
Identifiers:
SMILES:
Cc1cccc(C)c1N=C(S)NN
InChI:
InChI=1S/C9H13N3S/c1-6-4-3-5-7(2)8(6)11-9(13)12-10/h3-5H,10H2,1-2H3,(H2,11,12,13)
Key Properties
Melting Point
204 °C @ Solvent: Ethanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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 | 195.29 g/mol | CAS Common Chemistry |
| 195.29100000000003 g/mol | RDKit | |
| 195.083018416 g/mol | RDKit | |
| Canonical SMILES | S=C(NN)NC=1C(=CC=CC1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H13N3S/c1-6-4-3-5-7(2)8(6)11-9(13)12-10/h3-5H,10H2,1-2H3,(H2,11,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=YEOAXWBYZFHOIZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 204 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | N-(2,6-Dimethylphenyl)hydrazinecarbothioamide | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 1.68404 | RDKit |
| Molar Refractivity | 59.32010000000002 | RDKit |
