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N-Methyl-2-(1-Methylethyl)-4-Thiazolemethanamine
CAS: 154212-60-9 | C8H14N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
154212-60-9
Molecular Formula:
C8H14N2S
Molecular Mass:
170.28 g/mol
Names and Synonyms:
N-Methyl-2-(1-Methylethyl)-4-Thiazolemethanamine
4-Thiazolemethanamine, N-methyl-2-(1-methylethyl)-
N-Methyl-2-(1-methylethyl)-4-thiazolemethanamine
2-Isopropyl-4-(N-methylaminomethyl)thiazole
N-Methyl-2-isopropyl-4-thiazolemethylamine
2-Isopropyl-4-[(methylamino)methyl]thiazole
1-(2-Isopropylthiazol-4-yl)-N-methylmethanamine
Identifiers:
SMILES:
CNCc1csc(C(C)C)n1
InChI:
InChI=1S/C8H14N2S/c1-6(2)8-10-7(4-9-3)5-11-8/h5-6,9H,4H2,1-3H3
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 | 170.28 g/mol | CAS Common Chemistry |
| 170.28099999999998 g/mol | RDKit | |
| 170.087769448 g/mol | RDKit | |
| Canonical SMILES | N1=C(SC=C1CNC)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H14N2S/c1-6(2)8-10-7(4-9-3)5-11-8/h5-6,9H,4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HWSFABGWAXURNG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-Methyl-2-(1-methylethyl)-4-thiazolemethanamine | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 |
| LogP | 1.9859 | RDKit |
| Molar Refractivity | 48.966700000000024 | RDKit |
