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Molecule
Acetone Thiosemicarbazone
CAS: 1752-30-3 · C4H9N3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1752-30-3
- Molecular Formula
- C4H9N3S
- Molecular Mass
- 131.20 g/mol
Identifiers
CAS Registry Number
1752-30-3
SMILES
CC(C)=NNC(=N)S
InChI Key
FQUDPIIGGVBZEQ-UHFFFAOYSA-N
InChI
InChI=1S/C4H9N3S/c1-3(2)6-7-4(5)8/h1-2H3,(H3,5,7,8)
Names and Synonyms
- Acetone Thiosemicarbazone Synonym
- Hydrazinecarbothioamide, 2-(1-methylethylidene)- Synonym
- Acetone, thiosemicarbazone Synonym
- 2-(1-Methylethylidene)hydrazinecarbothioamide Synonym
- Thiosemicarbazone acetone Synonym
- Dimethyl ketone thiosemicarbazone Synonym
- NSC 711 Synonym
- ATS Synonym
- ATSC Synonym
- (Propan-2-ylideneamino)thiourea Synonym
- [(Propan-2-ylidene)amino]thiourea Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 131.20 g/mol | CAS Common Chemistry |
| 131.204 g/mol | RDKit | |
| 131.197 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Acetone_thiosemicarbazone | CAS Common Chemistry |
| Canonical SMILES | S=C(N)NN=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H9N3S/c1-3(2)6-7-4(5)8/h1-2H3,(H3,5,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=FQUDPIIGGVBZEQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 179 °C | CAS Common Chemistry |
| Name | 2-(1-Methylethylidene)hydrazinecarbothioamide | CAS Common Chemistry |
| Acetone thiosemicarbazone | CAS Common Chemistry | |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 48.24 Ų | RDKit |
| LogP | 0.8363699999999998 | RDKit |
| 0.8364 | RDKit | |
| Molar Refractivity | 38.631400000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 131.051718288 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 = 131.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H9N3S.
