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Molecule
Thiocarbonyldiimidazole
CAS: 6160-65-2 · C7H6N4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6160-65-2
- Molecular Formula
- C7H6N4S
- Molecular Mass
- 178.22 g/mol
Identifiers
CAS Registry Number
6160-65-2
SMILES
S=C(n1ccnc1)n1ccnc1
InChI Key
RAFNCPHFRHZCPS-UHFFFAOYSA-N
InChI
InChI=1S/C7H6N4S/c12-7(10-3-1-8-5-10)11-4-2-9-6-11/h1-6H
Names and Synonyms
- Thiocarbonyldiimidazole Synonym
- 1,1′-(Thiocarbonyl)diimidazole Synonym
- Thiocarbonyldiimidazole Synonym
- N,N′-Thiocarbonyldiimidazole Synonym
- Thiocarbonylbisimidazole Synonym
- 1,1′-(Thiocarbonyl)bis[imidazole] Synonym
- NSC 141692 Synonym
- 1-(1H-Imidazol-1-ylcarbothioyl)-1H-imidazole Synonym
- Diimidazol-1-ylmethanethione Synonym
- TCDI Synonym
- Im2CS Synonym
- Di(1H-imidzazol-1-yl)methanethione Synonym
- 1-(1H-Imidazole-1-carbothioyl)-1H-imidazole Synonym
- Methanethione, di-1H-imidazol-1-yl- Synonym
- Imidazole, 1,1′-(thiocarbonyl)di- Synonym
- 1H-Imidazole, 1,1′-carbonothioylbis- Synonym
- Di-1H-imidazol-1-ylmethanethione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.22 g/mol | CAS Common Chemistry |
| 178.22000000000003 g/mol | RDKit | |
| 180.229 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Thiocarbonyldiimidazole | CAS Common Chemistry |
| Canonical SMILES | S=C(N1C=NC=C1)N2C=NC=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6N4S/c12-7(10-3-1-8-5-10)11-4-2-9-6-11/h1-6H | CAS Common Chemistry |
| InChI Key | InChIKey=RAFNCPHFRHZCPS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 95 °C | CAS Common Chemistry |
| Name | Thiocarbonyldiimidazole | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 35.64 Ų | RDKit |
| LogP | 0.7608999999999999 | RDKit |
| 0.7609 | RDKit | |
| Molar Refractivity | 47.84800000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 178.031317192 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 178.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6N4S.
