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Molecule
Acetylthiourea
CAS: 591-08-2 · C3H6N2OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 591-08-2
- Molecular Formula
- C3H6N2OS
- Molecular Mass
- 118.16 g/mol
Identifiers
CAS Registry Number
591-08-2
SMILES
CC(O)=NC(=N)S
InChI Key
IPCRBOOJBPETMF-UHFFFAOYSA-N
InChI
InChI=1S/C3H6N2OS/c1-2(6)5-3(4)7/h1H3,(H3,4,5,6,7)
Names and Synonyms
- Acetylthiourea Synonym
- Acetamide, N-(aminothioxomethyl)- Synonym
- Urea, 1-acetyl-2-thio- Synonym
- N-(Aminothioxomethyl)acetamide Synonym
- Acetylthiourea Synonym
- N-Acetylthiourea Synonym
- 1-Acetyl-2-thiourea Synonym
- 1-Acetylthiourea Synonym
- Acetothiourea Synonym
- N-Acetylthiocarbamide Synonym
- N-Acetyl-2-thiourea Synonym
- Acetylthiocarbamide Synonym
- NSC 7597 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 118.16 g/mol | CAS Common Chemistry |
| 118.16099999999999 g/mol | RDKit | |
| 118.161 g/mol | RDKit | |
| 118.154 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC(=S)N)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H6N2OS/c1-2(6)5-3(4)7/h1H3,(H3,4,5,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=IPCRBOOJBPETMF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 165 °C | CAS Common Chemistry |
| Name | Acetylthiourea | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 56.440000000000005 Ų | RDKit |
| 56.44 Ų | RDKit | |
| LogP | 0.8273699999999999 | RDKit |
| 0.8274 | RDKit | |
| Molar Refractivity | 32.4505 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 118.020083812 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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20
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 = 118.16 g/mol. Edit any field — others recompute live.
