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4,5-Diphenyl-2-Imidazolethiol
CAS: 2349-58-8 | C15H12N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2349-58-8
Molecular Formula:
C15H12N2S
Molecular Mass:
252.34 g/mol
Names and Synonyms:
4,5-Diphenyl-2-Imidazolethiol
2H-Imidazole-2-thione, 1,3-dihydro-4,5-diphenyl-
Imidazole-2-thiol, 4,5-diphenyl-
4-Imidazoline-2-thione, 4,5-diphenyl-
1,3-Dihydro-4,5-diphenyl-2H-imidazole-2-thione
4,5-Diphenyl-2-mercaptoimidazole
4,5-Diphenylmercaptoimidazole
2-Mercapto-4,5-diphenylimidazole
4,5-Diphenylimidazoline-2-thione
4,5-Diphenyl-4-imidazoline-2-thione
4,5-Diphenyl-2-imidazolethiol
4,5-Diphenyl-1H-imidazole-2-thiol
4,5-Diphenyl-1,3-dihydroimidazole-2-thione
4,5-Diphenyl-2-imidazolethione
Identifiers:
SMILES:
Sc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1
InChI:
InChI=1S/C15H12N2S/c18-15-16-13(11-7-3-1-4-8-11)14(17-15)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18)
Key Properties
Melting Point
316 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 252.34 g/mol | CAS Common Chemistry |
| 252.342 g/mol | RDKit | |
| 252.072119384 g/mol | RDKit | |
| Canonical SMILES | S=C1NC(C=2C=CC=CC2)=C(N1)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C15H12N2S/c18-15-16-13(11-7-3-1-4-8-11)14(17-15)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=GMTAWLUJHGIUPU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 316 °C | CAS Common Chemistry |
| Name | 4,5-Diphenyl-2-imidazolethiol | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 28.68 Ų | RDKit |
| LogP | 4.032400000000002 | RDKit |
| Molar Refractivity | 76.71170000000002 | RDKit |
