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Molecule
Naphtho[1,2-D]Thiazol-2-Amine
CAS: 40172-65-4 · C11H8N2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 40172-65-4
- Molecular Formula
- C11H8N2S
- Molecular Mass
- 200.27 g/mol
Identifiers
CAS Registry Number
40172-65-4
SMILES
N=c1[nH]c2c(ccc3ccccc32)s1
InChI Key
FECQXVPRUCCUIL-UHFFFAOYSA-N
InChI
InChI=1S/C11H8N2S/c12-11-13-10-8-4-2-1-3-7(8)5-6-9(10)14-11/h1-6H,(H2,12,13)
Names and Synonyms
- Naphtho[1,2-D]Thiazol-2-Amine Synonym
- Naphtho[1,2-d]thiazol-2-amine Synonym
- Naphtho[1,2-d]thiazole, 2-amino- Synonym
- α-Naphthothiazole, 1-amino- Synonym
- 2-Aminonaphtho[1,2-d]thiazole Synonym
- 2-Aminonaphthiazole Synonym
- NSC 6278 Synonym
- SKA 31 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.27 g/mol | CAS Common Chemistry |
| 200.266 g/mol | RDKit | |
| 200.259 g/mol | chempirical lib | |
| Canonical SMILES | N1=C(SC2=CC=C3C=CC=CC3=C12)N | CAS Common Chemistry |
| InChI | InChI=1S/C11H8N2S/c12-11-13-10-8-4-2-1-3-7(8)5-6-9(10)14-11/h1-6H,(H2,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=FECQXVPRUCCUIL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 235-237 °C | CAS Common Chemistry |
| Name | Naphtho[1,2-d]thiazol-2-amine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 39.64 Ų | RDKit |
| LogP | 2.862070000000001 | RDKit |
| 2.8621 | RDKit | |
| Molar Refractivity | 59.536400000000015 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 200.040819256 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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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.
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MW = 200.27 g/mol. Edit any field — others recompute live.
