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Molecule
N-(2-Methylphenyl)Hydrazinecarbothioamide
CAS: 614-10-8 · C8H11N3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 614-10-8
- Molecular Formula
- C8H11N3S
- Molecular Mass
- 181.26 g/mol
Identifiers
CAS Registry Number
614-10-8
SMILES
Cc1ccccc1N=C(S)NN
InChI Key
QCMQZMITIOLXFZ-UHFFFAOYSA-N
InChI
InChI=1S/C8H11N3S/c1-6-4-2-3-5-7(6)10-8(12)11-9/h2-5H,9H2,1H3,(H2,10,11,12)
Names and Synonyms
- N-(2-Methylphenyl)Hydrazinecarbothioamide Common Name
- Hydrazinecarbothioamide, N-(2-methylphenyl)- Synonym
- Semicarbazide, 3-thio-4-o-tolyl- Synonym
- N-(2-Methylphenyl)hydrazinecarbothioamide Synonym
- 3-Thio-4-o-tolylsemicarbazide Synonym
- 4-o-Tolylthiosemicarbazide Synonym
- 4-o-Tolyl-3-thiosemicarbazide Synonym
- 4-(2-Methylphenyl)thiosemicarbazide Synonym
- 4-(o-Methylphenyl)thiosemicarbazide Synonym
- NSC 97210 Synonym
- 2-Methylphenylthiosemicarbazide Synonym
- N-(2-Methylphenyl)thiosemicarbazide Synonym
- 4-(2-Methylphenyl)-3-thiosemicarbazide Synonym
- 3-Amino-1-(2-methylphenyl)thiourea Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 181.26 g/mol | CAS Common Chemistry |
| 181.264 g/mol | RDKit | |
| 181.257 g/mol | chempirical lib | |
| Canonical SMILES | S=C(NN)NC=1C=CC=CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C8H11N3S/c1-6-4-2-3-5-7(6)10-8(12)11-9/h2-5H,9H2,1H3,(H2,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=QCMQZMITIOLXFZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 148 °C | CAS Common Chemistry |
| Name | N-(2-Methylphenyl)hydrazinecarbothioamide | 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 | 1.37562 | RDKit |
| 1.3756 | RDKit | |
| 1.28 | chempirical lib | |
| Molar Refractivity | 54.583100000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 181.067368352 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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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 = 181.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H11N3S.
