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Molecule
Ethanethioamide, 2-(Dimethylamino)-, Hydrochloride (1:1)
CAS: 27366-72-9 · C4H11ClN2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 27366-72-9
- Molecular Formula
- C4H11ClN2S
- Molecular Mass
- 154.67 g/mol
Identifiers
CAS Registry Number
27366-72-9
SMILES
CN(C)CC(=N)S.Cl
InChI Key
OQANDCSWKZVVQI-UHFFFAOYSA-N
InChI
InChI=1S/C4H10N2S.ClH/c1-6(2)3-4(5)7;/h3H2,1-2H3,(H2,5,7);1H
Names and Synonyms
- Ethanethioamide, 2-(Dimethylamino)-, Hydrochloride (1:1) Systematic Name
- Ethanethioamide, 2-(dimethylamino)-, hydrochloride (1:1) Synonym
- Ethanethioamide, 2-(dimethylamino)-, monohydrochloride Synonym
- 2-(Dimethylamino)thioacetamide hydrochloride Synonym
- (Dimethylamino)thioacetamide hydrochloride Synonym
- 2-(Dimethylamino)ethanethioamide hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.67 g/mol | CAS Common Chemistry |
| 154.66600000000003 g/mol | RDKit | |
| 154.666 g/mol | RDKit | |
| 154.656 g/mol | chempirical lib | |
| 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 |
| 27.09 Ų | RDKit | |
| LogP | 0.87687 | RDKit |
| 0.8769 | RDKit | |
| Molar Refractivity | 42.51470000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 154.033147032 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 154.67 g/mol. Edit any field — others recompute live.
