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Molecule
4-Thiazolemethanamine, N-Methyl-2-(1-Methylethyl)-, Hydrochloride (1:2)
CAS: 1185167-55-8 · C8H16Cl2N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1185167-55-8
- Molecular Formula
- C8H16Cl2N2S
- Molecular Mass
- 243.20 g/mol
Identifiers
CAS Registry Number
1185167-55-8
SMILES
CNCc1csc(C(C)C)n1.Cl.Cl
InChI Key
GNPOLJYMEXUGCG-UHFFFAOYSA-N
InChI
InChI=1S/C8H14N2S.2ClH/c1-6(2)8-10-7(4-9-3)5-11-8;;/h5-6,9H,4H2,1-3H3;2*1H
Names and Synonyms
- 4-Thiazolemethanamine, N-Methyl-2-(1-Methylethyl)-, Hydrochloride (1:2) Synonym
- 4-Thiazolemethanamine, N-methyl-2-(1-methylethyl)-, hydrochloride (1:2) Synonym
- 2-Isopropyl-4-(methylaminomethyl)thiazole dihydrochloride Synonym
- 2-Isopropyl-4-(N-methylaminomethyl)thiazole dihydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 243.20 g/mol | CAS Common Chemistry |
| 243.203 g/mol | RDKit | |
| Canonical SMILES | Cl.N1=C(SC=C1CNC)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H14N2S.2ClH/c1-6(2)8-10-7(4-9-3)5-11-8;;/h5-6,9H,4H2,1-3H3;2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=GNPOLJYMEXUGCG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Thiazolemethanamine, N-methyl-2-(1-methylethyl)-, hydrochloride (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 24.92 Ų | RDKit |
| 24.39 Ų | chempirical lib | |
| LogP | 2.829500000000002 | RDKit |
| 2.8295 | RDKit | |
| Molar Refractivity | 63.462700000000034 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.625 | RDKit |
| Exact Mass | 242.04112487199998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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.
External Resources
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MW = 243.20 g/mol. Edit any field — others recompute live.
