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Molecule
1-Methylhydrazinecarbothioamide
CAS: 6938-68-7 · C2H7N3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6938-68-7
- Molecular Formula
- C2H7N3S
- Molecular Mass
- 105.17 g/mol
Identifiers
CAS Registry Number
6938-68-7
SMILES
CN(N)C(=N)S
InChI Key
IIGQLQZSWDUOBI-UHFFFAOYSA-N
InChI
InChI=1S/C2H7N3S/c1-5(4)2(3)6/h4H2,1H3,(H2,3,6)
Names and Synonyms
- 1-Methylhydrazinecarbothioamide Systematic Name
- 2N-Methylthiosemicarbazide Synonym
- 1-Amino-1-methylthiourea Synonym
- Hydrazinecarbothioamide, 1-methyl- Synonym
- Semicarbazide, 2-methyl-3-thio- Synonym
- 1-Methylhydrazinecarbothioamide Synonym
- 2-Methyl-3-thiosemicarbazide Synonym
- NSC 53998 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 105.17 g/mol | CAS Common Chemistry |
| 105.16599999999998 g/mol | RDKit | |
| 105.166 g/mol | RDKit | |
| 105.159 g/mol | chempirical lib | |
| Canonical SMILES | S=C(N)N(N)C | CAS Common Chemistry |
| InChI | InChI=1S/C2H7N3S/c1-5(4)2(3)6/h4H2,1H3,(H2,3,6) | CAS Common Chemistry |
| InChI Key | InChIKey=IIGQLQZSWDUOBI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 183-184 °C | CAS Common Chemistry |
| Name | 1-Methylhydrazinecarbothioamide | 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 | 53.11 Ų | RDKit |
| LogP | -0.34352999999999995 | RDKit |
| -0.3435 | RDKit | |
| Molar Refractivity | 28.6631 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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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
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.
