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Molecule
1,3-Dihydro-4-(4-Nitrophenyl)-2H-Imidazole-2-Thione
CAS: 6857-35-8 · C9H7N3O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6857-35-8
- Molecular Formula
- C9H7N3O2S
- Molecular Mass
- 221.24 g/mol
Identifiers
CAS Registry Number
6857-35-8
SMILES
O=[N+]([O-])c1ccc(-c2cnc(S)[nH]2)cc1
InChI Key
VTJUTVFOBSHNSS-UHFFFAOYSA-N
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)
Names and Synonyms
- 1,3-Dihydro-4-(4-Nitrophenyl)-2H-Imidazole-2-Thione Systematic Name
- 2H-Imidazole-2-thione, 1,3-dihydro-4-(4-nitrophenyl)- Synonym
- Imidazole-2-thiol, 4-(p-nitrophenyl)- Synonym
- Imidazole-2-thiol, 4(or 5)-(p-nitrophenyl)- Synonym
- 1,3-Dihydro-4-(4-nitrophenyl)-2H-imidazole-2-thione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 221.24 g/mol | CAS Common Chemistry |
| 221.241 g/mol | RDKit | |
| 221.234 g/mol | chempirical lib | |
| 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 |
| 2.2736 | RDKit | |
| Molar Refractivity | 57.93010000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 221.025897464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
External Resources
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MW = 221.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H7N3O2S.
