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Molecule
2-Aminothiazole
CAS: 96-50-4 · C3H4N2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 96-50-4
- Molecular Formula
- C3H4N2S
- Molecular Mass
- 100.15 g/mol
Identifiers
CAS Registry Number
96-50-4
SMILES
N=c1[nH]ccs1
InChI Key
RAIPHJJURHTUIC-UHFFFAOYSA-N
InChI
InChI=1S/C3H4N2S/c4-3-5-1-2-6-3/h1-2H,(H2,4,5)
Names and Synonyms
- 2-Aminothiazole Systematic Name
- 2-Thiazolamine Synonym
- Thiazole, 2-amino- Synonym
- 4-Thiazoline, 2-imino- Synonym
- Abadol Synonym
- Abadole Synonym
- Aminothiazole Synonym
- 2-Aminothiazole Synonym
- Basedol Synonym
- 2-Thiazolylamine Synonym
- 2-Amino-1,3-thiazole Synonym
- NSC 1900 Synonym
- 1,3-Thiazol-2-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 100.15 g/mol | CAS Common Chemistry |
| 100.14600000000002 g/mol | RDKit | |
| 100.146 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Aminothiazole | CAS Common Chemistry |
| Canonical SMILES | N=1C=CSC1N | CAS Common Chemistry |
| InChI | InChI=1S/C3H4N2S/c4-3-5-1-2-6-3/h1-2H,(H2,4,5) | CAS Common Chemistry |
| InChI Key | InChIKey=RAIPHJJURHTUIC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 93 °C | CAS Common Chemistry |
| Name | 2-Aminothiazole | CAS Common Chemistry |
| Heavy Atom Count | 6 | 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 | 0.5556700000000001 | RDKit |
| 0.5557 | RDKit | |
| Molar Refractivity | 24.5244 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 100.009519128 g/mol | RDKit |
| Boiling Point | 140 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 100.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H4N2S.
