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Molecule
Acetic Acid, 2-(Aminothioxomethyl)Hydrazide
CAS: 2302-88-7 · C3H7N3OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2302-88-7
- Molecular Formula
- C3H7N3OS
- Molecular Mass
- 133.18 g/mol
Identifiers
CAS Registry Number
2302-88-7
SMILES
CC(O)=NNC(=N)S
InChI Key
NSIMQTOXNOFWBP-UHFFFAOYSA-N
InChI
InChI=1S/C3H7N3OS/c1-2(7)5-6-3(4)8/h1H3,(H,5,7)(H3,4,6,8)
Names and Synonyms
- Acetic Acid, 2-(Aminothioxomethyl)Hydrazide Systematic Name
- Acetic acid, 2-(aminothioxomethyl)hydrazide Synonym
- Semicarbazide, 1-acetyl-3-thio- Synonym
- N-Acetylthiosemicarbazide Synonym
- 1-Acetylthiosemicarbazide Synonym
- Acetylthiosemicarbazide Synonym
- 1-Acetyl-3-thiosemicarbazide Synonym
- NSC 202518 Synonym
- 2-Acetylhydrazinecarbothioamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 133.18 g/mol | CAS Common Chemistry |
| 133.17600000000002 g/mol | RDKit | |
| 133.176 g/mol | RDKit | |
| 133.169 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NNC(=S)N)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H7N3OS/c1-2(7)5-6-3(4)8/h1H3,(H,5,7)(H3,4,6,8) | CAS Common Chemistry |
| InChI Key | InChIKey=NSIMQTOXNOFWBP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 157 °C | CAS Common Chemistry |
| Name | Acetic acid, 2-(aminothioxomethyl)hydrazide | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 68.47 Ų | RDKit |
| LogP | 0.33196999999999993 | RDKit |
| 0.332 | RDKit | |
| Molar Refractivity | 35.5862 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 133.030982844 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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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 = 133.18 g/mol. Edit any field — others recompute live.
