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Molecule
4-(1-Naphthalenyl)-2-Thiazolamine
CAS: 56503-96-9 · C13H10N2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 56503-96-9
- Molecular Formula
- C13H10N2S
- Molecular Mass
- 226.30 g/mol
Identifiers
CAS Registry Number
56503-96-9
SMILES
N=c1[nH]c(-c2cccc3ccccc23)cs1
InChI Key
NBQUWOCIFFHZTM-UHFFFAOYSA-N
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)
Names and Synonyms
- 4-(1-Naphthalenyl)-2-Thiazolamine Synonym
- 2-Thiazolamine, 4-(1-naphthalenyl)- Synonym
- Thiazole, 2-amino-4-(1-naphthyl)- Synonym
- 4-(1-Naphthalenyl)-2-thiazolamine Synonym
- 2-Amino-4-α-naphthylthiazole Synonym
- 2-Amino-4-naphth-1′-ylthiazole Synonym
- 2-Amino-4-(naphthalin-1-yl)thiazol Synonym
- 2-Amino-4-(naphthalen-1-yl)thiazole Synonym
- 4-(Naphthalen-1-yl)-2-aminothiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.30 g/mol | CAS Common Chemistry |
| 226.304 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 |
| 3.3759 | RDKit | |
| Molar Refractivity | 67.46640000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 226.05646932 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 226.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H10N2S.
