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2-Amino-4-Phenylthiazole
CAS: 2010-06-2 | C9H8N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2010-06-2
Molecular Formula:
C9H8N2S
Molecular Mass:
176.24 g/mol
Names and Synonyms:
2-Amino-4-Phenylthiazole
2-Thiazolamine, 4-phenyl-
Thiazole, 2-amino-4-phenyl-
4-Phenyl-2-thiazolamine
2-Amino-4-phenylthiazole
4-Phenyl-2-aminothiazole
4-Phenyl-2-thiazolylamine
4-Phenyl-1,3-thiazol-2-ylamine
NSC 2528
2-Amino-4-phenyl-1,3-thiazole
4-Phenyl-1,3-thiazol-2-amine
Identifiers:
SMILES:
N=c1[nH]c(-c2ccccc2)cs1
InChI:
InChI=1S/C9H8N2S/c10-9-11-8(6-12-9)7-4-2-1-3-5-7/h1-6H,(H2,10,11)
Key Properties
Melting Point
152.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.24 g/mol | CAS Common Chemistry |
| 176.244 g/mol | RDKit | |
| 176.040819256 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 |
| Molar Refractivity | 49.960400000000014 | RDKit |
