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Molecule
2-Thiazolamine, 5-Chloro-, Hydrochloride (1:1)
CAS: 55506-37-1 · C3H4Cl2N2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 55506-37-1
- Molecular Formula
- C3H4Cl2N2S
- Molecular Mass
- 171.05 g/mol
Identifiers
CAS Registry Number
55506-37-1
SMILES
Cl.N=c1[nH]cc(Cl)s1
InChI Key
GTMGFQYVLSQTKP-UHFFFAOYSA-N
InChI
InChI=1S/C3H3ClN2S.ClH/c4-2-1-6-3(5)7-2;/h1H,(H2,5,6);1H
Names and Synonyms
- 2-Thiazolamine, 5-Chloro-, Hydrochloride (1:1) Systematic Name
- 2-Thiazolamine, 5-chloro-, hydrochloride (1:1) Synonym
- 2-Thiazolamine, 5-chloro-, monohydrochloride Synonym
- 2-Amino-5-chlorothiazole hydrochloride Synonym
- (5-Chlorothiazol-2-yl)amine hydrochloride Synonym
- 5-Chloro-2-thiazolamine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.05 g/mol | CAS Common Chemistry |
| 171.05200000000002 g/mol | RDKit | |
| 171.052 g/mol | RDKit | |
| 171.039 g/mol | chempirical lib | |
| Canonical SMILES | Cl.ClC=1SC(=NC1)N | CAS Common Chemistry |
| InChI | InChI=1S/C3H3ClN2S.ClH/c4-2-1-6-3(5)7-2;/h1H,(H2,5,6);1H | CAS Common Chemistry |
| InChI Key | InChIKey=GTMGFQYVLSQTKP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Thiazolamine, 5-chloro-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 39.64 Ų | RDKit |
| LogP | 1.6308699999999998 | RDKit |
| 1.6309 | RDKit | |
| 1.78 | chempirical lib | |
| Molar Refractivity | 36.7824 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 169.947224488 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 171.05 g/mol. Edit any field — others recompute live.
