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Thiazole-2-Carboxamidine Hydrochloride
CAS: 247037-82-7 | C4H6ClN3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
247037-82-7
Molecular Formula:
C4H6ClN3S
Molecular Mass:
163.63 g/mol
Names and Synonyms:
Thiazole-2-Carboxamidine Hydrochloride
2-Thiazolecarboximidamide, hydrochloride (1:1)
2-Thiazolecarboximidamide, monohydrochloride
Thiazole-2-carboxamidine hydrochloride
2-Thiazolecarboximidamide hydrochloride
Identifiers:
SMILES:
Cl.N=C(N)c1nccs1
InChI:
InChI=1S/C4H5N3S.ClH/c5-3(6)4-7-1-2-8-4;/h1-2H,(H3,5,6);1H
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 | 163.63 g/mol | CAS Common Chemistry |
| 163.63300000000004 g/mol | RDKit | |
| 162.997095872 g/mol | RDKit | |
| Canonical SMILES | Cl.N=C(N)C1=NC=CS1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H5N3S.ClH/c5-3(6)4-7-1-2-8-4;/h1-2H,(H3,5,6);1H | CAS Common Chemistry |
| InChI Key | InChIKey=MOIIOZOJYWYXEP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Thiazole-2-carboxamidine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 62.760000000000005 Ų | RDKit |
| LogP | 0.8489700000000001 | RDKit |
| Molar Refractivity | 40.3781 | RDKit |
