Back to Search
Molecule
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
Identifiers
CAS Registry Number
2349-58-8
SMILES
Sc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1
InChI Key
GMTAWLUJHGIUPU-UHFFFAOYSA-N
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)
Names and Synonyms
- 4,5-Diphenyl-2-Imidazolethiol Systematic Name
- 2H-Imidazole-2-thione, 1,3-dihydro-4,5-diphenyl- Synonym
- Imidazole-2-thiol, 4,5-diphenyl- Synonym
- 4-Imidazoline-2-thione, 4,5-diphenyl- Synonym
- 1,3-Dihydro-4,5-diphenyl-2H-imidazole-2-thione Synonym
- 4,5-Diphenyl-2-mercaptoimidazole Synonym
- 4,5-Diphenylmercaptoimidazole Synonym
- 2-Mercapto-4,5-diphenylimidazole Synonym
- 4,5-Diphenylimidazoline-2-thione Synonym
- 4,5-Diphenyl-4-imidazoline-2-thione Synonym
- 4,5-Diphenyl-2-imidazolethiol Synonym
- 4,5-Diphenyl-1H-imidazole-2-thiol Synonym
- 4,5-Diphenyl-1,3-dihydroimidazole-2-thione Synonym
- 4,5-Diphenyl-2-imidazolethione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 252.34 g/mol | CAS Common Chemistry |
| 252.342 g/mol | RDKit | |
| 253.22 g/mol | chempirical lib | |
| 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 |
| 4.0324 | RDKit | |
| Molar Refractivity | 76.71170000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 252.072119384 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 252.34 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H12N2S.
