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Molecule
2-Amino-5-Thiazolecarboxaldehyde
CAS: 1003-61-8 · C4H4N2OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1003-61-8
- Molecular Formula
- C4H4N2OS
- Molecular Mass
- 128.16 g/mol
Identifiers
CAS Registry Number
1003-61-8
SMILES
N=c1[nH]cc(C=O)s1
InChI Key
HZKMBJCDAXLMDN-UHFFFAOYSA-N
InChI
InChI=1S/C4H4N2OS/c5-4-6-1-3(2-7)8-4/h1-2H,(H2,5,6)
Names and Synonyms
- 2-Amino-5-Thiazolecarboxaldehyde Systematic Name
- 5-Thiazolecarboxaldehyde, 2-amino- Synonym
- 2-Amino-5-thiazolecarboxaldehyde Synonym
- 2-Amino-5-formylthiazole Synonym
- 2-Amino-1,3-thiazole-5-carboxaldehyde Synonym
- 2-Amino-1,3-thiazole-5-carbaldehyde Synonym
- 2-Aminothiazole-5-carbaldehyde Synonym
- 2-Amino-thiazole-5-carbaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.16 g/mol | CAS Common Chemistry |
| 128.156 g/mol | RDKit | |
| 128.149 g/mol | chempirical lib | |
| Canonical SMILES | O=CC=1SC(=NC1)N | CAS Common Chemistry |
| InChI | InChI=1S/C4H4N2OS/c5-4-6-1-3(2-7)8-4/h1-2H,(H2,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=HZKMBJCDAXLMDN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 172-175 °C | CAS Common Chemistry |
| Name | 2-Amino-5-thiazolecarboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 56.71 Ų | RDKit |
| LogP | 0.3681700000000001 | RDKit |
| 0.3682 | RDKit | |
| Molar Refractivity | 29.9119 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 128.004433748 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 128.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H4N2OS.
