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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
Names and Synonyms:
Acetylthiourea
Acetamide, N-(aminothioxomethyl)-
Urea, 1-acetyl-2-thio-
N-(Aminothioxomethyl)acetamide
Acetylthiourea
N-Acetylthiourea
1-Acetyl-2-thiourea
1-Acetylthiourea
Acetothiourea
N-Acetylthiocarbamide
N-Acetyl-2-thiourea
Acetylthiocarbamide
NSC 7597
Identifiers:
SMILES:
CC(O)=NC(=N)S
InChI:
InChI=1S/C3H6N2OS/c1-2(6)5-3(4)7/h1H3,(H3,4,5,6,7)
Key Properties
Melting Point
165 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 118.16 g/mol | CAS Common Chemistry |
| 118.16099999999999 g/mol | RDKit | |
| 118.020083812 g/mol | RDKit | |
| 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 |
| LogP | 0.8273699999999999 | RDKit |
| Molar Refractivity | 32.4505 | RDKit |
