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Molecule
4-Methyl-3-Thiosemicarbazide
CAS: 6610-29-3 · C2H7N3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6610-29-3
- Molecular Formula
- C2H7N3S
- Molecular Mass
- 105.17 g/mol
Identifiers
CAS Registry Number
6610-29-3
SMILES
CN=C(S)NN
InChI Key
PTVZQOAHCSKAAS-UHFFFAOYSA-N
InChI
InChI=1S/C2H7N3S/c1-4-2(6)5-3/h3H2,1H3,(H2,4,5,6)
Names and Synonyms
- 4-Methyl-3-Thiosemicarbazide Synonym
- Semicarbazide, 4-methyl-3-thio- Synonym
- N-Methylhydrazinecarbothioamide Synonym
- Hydrazinecarbothioamide, N-methyl- Synonym
- B 1130 Synonym
- 4-Methylthiosemicarbazide Synonym
- Methylthiosemicarbazide Synonym
- 4-Methyl-3-thiosemicarbazide Synonym
- N-Methylthiosemicarbazide Synonym
- NSC 56911 Synonym
- 4-N-Methylthiosemicarbazide Synonym
- 4-Methylthiosemicarbazone Synonym
- 1-Amino-3-methylthiourea Synonym
- 3-Amino-1-methylthiourea Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 105.17 g/mol | CAS Common Chemistry |
| 105.16600000000001 g/mol | RDKit | |
| 105.166 g/mol | RDKit | |
| 105.159 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/4-Methyl-3-thiosemicarbazide | CAS Common Chemistry |
| Canonical SMILES | S=C(NN)NC | CAS Common Chemistry |
| InChI | InChI=1S/C2H7N3S/c1-4-2(6)5-3/h3H2,1H3,(H2,4,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=PTVZQOAHCSKAAS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 137-138 °C | CAS Common Chemistry |
| Name | Methylthiosemicarbazide | CAS Common Chemistry |
| 4-Methyl-3-thiosemicarbazide | CAS Common Chemistry | |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 50.41 Ų | RDKit |
| LogP | -0.6347 | RDKit |
| Molar Refractivity | 29.6681 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 105.03606822399999 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 = 105.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C2H7N3S.
