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Molecule
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
Identifiers
CAS Registry Number
71058-35-0
SMILES
Cc1cccc(C)c1N=C(S)NN
InChI Key
YEOAXWBYZFHOIZ-UHFFFAOYSA-N
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)
Names and Synonyms
- N-(2,6-Dimethylphenyl)Hydrazinecarbothioamide Synonym
- Hydrazinecarbothioamide, N-(2,6-dimethylphenyl)- Synonym
- N-(2,6-Dimethylphenyl)hydrazinecarbothioamide Synonym
- 4-(2,6-Dimethylphenyl)thiosemicarbazide Synonym
- 1-Amino-3-(2,6-dimethylphenyl)thiourea Synonym
- 4-(2,6-Dimethylphenyl)-3-thiosemicarbazide Synonym
- 3-Amino-1-(2,6-dimethylphenyl)thiourea Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.29 g/mol | CAS Common Chemistry |
| 195.29100000000003 g/mol | RDKit | |
| 195.291 g/mol | RDKit | |
| 195.284 g/mol | chempirical lib | |
| 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 |
| 1.684 | RDKit | |
| 1.67 | chempirical lib | |
| Molar Refractivity | 59.32010000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 195.083018416 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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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 = 195.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H13N3S.
