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1,3-Dihydro-4-(4-Nitrophenyl)-2H-Imidazole-2-Thione
CAS: 6857-35-8 | C9H7N3O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6857-35-8
Molecular Formula:
C9H7N3O2S
Molecular Mass:
221.24 g/mol
Names and Synonyms:
1,3-Dihydro-4-(4-Nitrophenyl)-2H-Imidazole-2-Thione
2H-Imidazole-2-thione, 1,3-dihydro-4-(4-nitrophenyl)-
Imidazole-2-thiol, 4-(p-nitrophenyl)-
Imidazole-2-thiol, 4(or 5)-(p-nitrophenyl)-
1,3-Dihydro-4-(4-nitrophenyl)-2H-imidazole-2-thione
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(-c2cnc(S)[nH]2)cc1
InChI:
InChI=1S/C9H7N3O2S/c13-12(14)7-3-1-6(2-4-7)8-5-10-9(15)11-8/h1-5H,(H2,10,11,15)
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 | 221.24 g/mol | CAS Common Chemistry |
| 221.241 g/mol | RDKit | |
| 221.025897464 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C=CC(=CC1)C2=CNC(=S)N2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H7N3O2S/c13-12(14)7-3-1-6(2-4-7)8-5-10-9(15)11-8/h1-5H,(H2,10,11,15) | CAS Common Chemistry |
| InChI Key | InChIKey=VTJUTVFOBSHNSS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Dihydro-4-(4-nitrophenyl)-2H-imidazole-2-thione | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 71.82 Ų | RDKit |
| LogP | 2.273599999999999 | RDKit |
| Molar Refractivity | 57.93010000000002 | RDKit |
