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Molecule
2-Amino-4-Phenylthiazole
CAS: 2010-06-2 · C9H8N2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2010-06-2
- Molecular Formula
- C9H8N2S
- Molecular Mass
- 176.24 g/mol
Identifiers
CAS Registry Number
2010-06-2
SMILES
N=c1[nH]c(-c2ccccc2)cs1
InChI Key
PYSJLPAOBIGQPK-UHFFFAOYSA-N
InChI
InChI=1S/C9H8N2S/c10-9-11-8(6-12-9)7-4-2-1-3-5-7/h1-6H,(H2,10,11)
Names and Synonyms
- 2-Amino-4-Phenylthiazole Systematic Name
- 2-Thiazolamine, 4-phenyl- Synonym
- Thiazole, 2-amino-4-phenyl- Synonym
- 4-Phenyl-2-thiazolamine Synonym
- 2-Amino-4-phenylthiazole Synonym
- 4-Phenyl-2-aminothiazole Synonym
- 4-Phenyl-2-thiazolylamine Synonym
- 4-Phenyl-1,3-thiazol-2-ylamine Synonym
- NSC 2528 Synonym
- 2-Amino-4-phenyl-1,3-thiazole Synonym
- 4-Phenyl-1,3-thiazol-2-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.24 g/mol | CAS Common Chemistry |
| 176.244 g/mol | RDKit | |
| Canonical SMILES | N1=C(SC=C1C=2C=CC=CC2)N | CAS Common Chemistry |
| InChI | InChI=1S/C9H8N2S/c10-9-11-8(6-12-9)7-4-2-1-3-5-7/h1-6H,(H2,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=PYSJLPAOBIGQPK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 152.5 °C | CAS Common Chemistry |
| Name | 2-Amino-4-phenylthiazole | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 39.64 Ų | RDKit |
| LogP | 2.22267 | RDKit |
| 2.2227 | RDKit | |
| Molar Refractivity | 49.960400000000014 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 176.040819256 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
160
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100
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20
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| 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 = 176.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8N2S.
