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1,3-Dimethyl-2-Imidazolidinethione
CAS: 13461-16-0 | C5H10N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13461-16-0
Molecular Formula:
C5H10N2S
Molecular Mass:
130.22 g/mol
Names and Synonyms:
1,3-Dimethyl-2-Imidazolidinethione
2-Imidazolidinethione, 1,3-dimethyl-
1,3-Dimethyl-2-imidazolidinethione
N,N′-Dimethylethylenethiourea
1,3-Dimethylimidazoline-2(3H)-thione
1,3-Dimethyl-1,3-diazolidine-2-thione
N,N′-Dimethylimidazolidine-2-thione
Identifiers:
SMILES:
CN1CCN(C)C1=S
InChI:
InChI=1S/C5H10N2S/c1-6-3-4-7(2)5(6)8/h3-4H2,1-2H3
Key Properties
Melting Point
110-112 °C @ Solvent: Water
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 | 130.22 g/mol | CAS Common Chemistry |
| 130.21599999999998 g/mol | RDKit | |
| 130.05646932 g/mol | RDKit | |
| Canonical SMILES | S=C1N(C)CCN1C | CAS Common Chemistry |
| InChI | InChI=1S/C5H10N2S/c1-6-3-4-7(2)5(6)8/h3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FYHIXFCITOCVKH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 110-112 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 1,3-Dimethyl-2-imidazolidinethione | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 6.48 Ų | RDKit |
| LogP | 0.14849999999999985 | RDKit |
| Molar Refractivity | 37.85800000000001 | RDKit |
