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Molecule
Thiazole-2-Carboxamidine Hydrochloride
CAS: 247037-82-7 · C4H6ClN3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 247037-82-7
- Molecular Formula
- C4H6ClN3S
- Molecular Mass
- 163.63 g/mol
Identifiers
CAS Registry Number
247037-82-7
SMILES
Cl.N=C(N)c1nccs1
InChI Key
MOIIOZOJYWYXEP-UHFFFAOYSA-N
InChI
InChI=1S/C4H5N3S.ClH/c5-3(6)4-7-1-2-8-4;/h1-2H,(H3,5,6);1H
Names and Synonyms
- Thiazole-2-Carboxamidine Hydrochloride Synonym
- 2-Thiazolecarboximidamide, hydrochloride (1:1) Synonym
- 2-Thiazolecarboximidamide, monohydrochloride Synonym
- Thiazole-2-carboxamidine hydrochloride Synonym
- 2-Thiazolecarboximidamide hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 163.63 g/mol | CAS Common Chemistry |
| 163.63300000000004 g/mol | RDKit | |
| 163.633 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 |
| 62.76 Ų | RDKit | |
| LogP | 0.8489700000000001 | RDKit |
| 0.849 | RDKit | |
| Molar Refractivity | 40.3781 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 162.997095872 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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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 = 163.63 g/mol. Edit any field — others recompute live.
