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Molecule
4-(4-Pyridinyl)-2(3H)-Thiazolethione
CAS: 77168-63-9 · C8H6N2S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 77168-63-9
- Molecular Formula
- C8H6N2S2
- Molecular Mass
- 194.28 g/mol
Identifiers
CAS Registry Number
77168-63-9
SMILES
Sc1nc(-c2ccncc2)cs1
InChI Key
LEQNUYXXLYRUNY-UHFFFAOYSA-N
InChI
InChI=1S/C8H6N2S2/c11-8-10-7(5-12-8)6-1-3-9-4-2-6/h1-5H,(H,10,11)
Names and Synonyms
- 4-(4-Pyridinyl)-2(3H)-Thiazolethione Synonym
- 2(3H)-Thiazolethione, 4-(4-pyridinyl)- Synonym
- 4-(4-Pyridinyl)-2(3H)-thiazolethione Synonym
- 4-(Pyridin-4-yl)thiazole-2-thiol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.28 g/mol | CAS Common Chemistry |
| 194.28400000000002 g/mol | RDKit | |
| 194.284 g/mol | RDKit | |
| Canonical SMILES | S=C1SC=C(N1)C=2C=CN=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6N2S2/c11-8-10-7(5-12-8)6-1-3-9-4-2-6/h1-5H,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=LEQNUYXXLYRUNY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(4-Pyridinyl)-2(3H)-thiazolethione | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 25.78 Ų | RDKit |
| 24.72 Ų | chempirical lib | |
| LogP | 2.4938000000000002 | RDKit |
| 2.4938 | RDKit | |
| Molar Refractivity | 52.59700000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 193.997240192 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
External Resources
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MW = 194.28 g/mol. Edit any field — others recompute live.
