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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
Names and Synonyms:
4-(4-Pyridinyl)-2(3H)-Thiazolethione
2(3H)-Thiazolethione, 4-(4-pyridinyl)-
4-(4-Pyridinyl)-2(3H)-thiazolethione
4-(Pyridin-4-yl)thiazole-2-thiol
Identifiers:
SMILES:
Sc1nc(-c2ccncc2)cs1
InChI:
InChI=1S/C8H6N2S2/c11-8-10-7(5-12-8)6-1-3-9-4-2-6/h1-5H,(H,10,11)
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 | 194.28 g/mol | CAS Common Chemistry |
| 194.28400000000002 g/mol | RDKit | |
| 193.997240192 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 |
| LogP | 2.4938000000000002 | RDKit |
| Molar Refractivity | 52.59700000000002 | RDKit |
