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Ethanethioamide, 2-(Dimethylamino)-, Hydrochloride (1:1)
CAS: 27366-72-9 | C4H11ClN2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
27366-72-9
Molecular Formula:
C4H11ClN2S
Molecular Mass:
154.67 g/mol
Names and Synonyms:
Ethanethioamide, 2-(Dimethylamino)-, Hydrochloride (1:1)
Ethanethioamide, 2-(dimethylamino)-, hydrochloride (1:1)
Ethanethioamide, 2-(dimethylamino)-, monohydrochloride
2-(Dimethylamino)thioacetamide hydrochloride
(Dimethylamino)thioacetamide hydrochloride
2-(Dimethylamino)ethanethioamide hydrochloride
Identifiers:
SMILES:
CN(C)CC(=N)S.Cl
InChI:
InChI=1S/C4H10N2S.ClH/c1-6(2)3-4(5)7;/h3H2,1-2H3,(H2,5,7);1H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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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 | 154.67 g/mol | CAS Common Chemistry |
| 154.66600000000003 g/mol | RDKit | |
| 154.033147032 g/mol | RDKit | |
| Canonical SMILES | Cl.S=C(N)CN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H10N2S.ClH/c1-6(2)3-4(5)7;/h3H2,1-2H3,(H2,5,7);1H | CAS Common Chemistry |
| InChI Key | InChIKey=OQANDCSWKZVVQI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethanethioamide, 2-(dimethylamino)-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 27.090000000000003 Ų | RDKit |
| LogP | 0.87687 | RDKit |
| Molar Refractivity | 42.51470000000002 | RDKit |
