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1,3-Dihydro-1-Phenyl-2H-Imidazole-2-Thione
CAS: 17452-09-4 | C9H8N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17452-09-4
Molecular Formula:
C9H8N2S
Molecular Mass:
176.24 g/mol
Names and Synonyms:
1,3-Dihydro-1-Phenyl-2H-Imidazole-2-Thione
2H-Imidazole-2-thione, 1,3-dihydro-1-phenyl-
Imidazole-2-thiol, 1-phenyl-
4-Imidazoline-2-thione, 1-phenyl-
1,3-Dihydro-1-phenyl-2H-imidazole-2-thione
1-Phenyl-2-mercaptoimidazole
2-Mercapto-1-phenylimidazole
1-Phenyl-2,3-dihydroimidazole-2-thione
NSC 513730
1-Phenyl-1H-imidazole-2-thiol
1-Phenyl-1H-imidazole-2(3H)-thione
1-Phenyl-2,3-dihydro-1H-imidazole-2-thione
1-Phenyl-1,3-dihydro-imidazole-2-thione
3-Phenyl-1H-imidazole-2-thione
Identifiers:
SMILES:
Sc1nccn1-c1ccccc1
InChI:
InChI=1S/C9H8N2S/c12-9-10-6-7-11(9)8-4-2-1-3-5-8/h1-7H,(H,10,12)
Key Properties
Melting Point
180-181 °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 |
|---|
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 | 176.24 g/mol | CAS Common Chemistry |
| 176.244 g/mol | RDKit | |
| 176.040819256 g/mol | RDKit | |
| Canonical SMILES | S=C1NC=CN1C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H8N2S/c12-9-10-6-7-11(9)8-4-2-1-3-5-8/h1-7H,(H,10,12) | CAS Common Chemistry |
| InChI Key | InChIKey=VXEUGLRMYAXWKM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 180-181 °C | CAS Common Chemistry |
| Name | 1,3-Dihydro-1-phenyl-2H-imidazole-2-thione | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 17.82 Ų | RDKit |
| LogP | 2.1609999999999996 | RDKit |
| Molar Refractivity | 50.816000000000024 | RDKit |
