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4-(1-Naphthalenyl)-2-Thiazolamine
CAS: 56503-96-9 | C13H10N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
56503-96-9
Molecular Formula:
C13H10N2S
Molecular Mass:
226.30 g/mol
Names and Synonyms:
4-(1-Naphthalenyl)-2-Thiazolamine
2-Thiazolamine, 4-(1-naphthalenyl)-
Thiazole, 2-amino-4-(1-naphthyl)-
4-(1-Naphthalenyl)-2-thiazolamine
2-Amino-4-α-naphthylthiazole
2-Amino-4-naphth-1′-ylthiazole
2-Amino-4-(naphthalin-1-yl)thiazol
2-Amino-4-(naphthalen-1-yl)thiazole
4-(Naphthalen-1-yl)-2-aminothiazole
Identifiers:
SMILES:
N=c1[nH]c(-c2cccc3ccccc23)cs1
InChI:
InChI=1S/C13H10N2S/c14-13-15-12(8-16-13)11-7-3-5-9-4-1-2-6-10(9)11/h1-8H,(H2,14,15)
Key Properties
Melting Point
162 °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 |
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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 | 226.30 g/mol | CAS Common Chemistry |
| 226.304 g/mol | RDKit | |
| 226.05646932 g/mol | RDKit | |
| Canonical SMILES | N1=C(SC=C1C=2C=CC=C3C=CC=CC32)N | CAS Common Chemistry |
| InChI | InChI=1S/C13H10N2S/c14-13-15-12(8-16-13)11-7-3-5-9-4-1-2-6-10(9)11/h1-8H,(H2,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=NBQUWOCIFFHZTM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 162 °C | CAS Common Chemistry |
| Name | 4-(1-Naphthalenyl)-2-thiazolamine | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 39.64 Ų | RDKit |
| LogP | 3.3758700000000017 | RDKit |
| Molar Refractivity | 67.46640000000002 | RDKit |
