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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
Names and Synonyms:
Thiocarbonyldiimidazole
1,1′-(Thiocarbonyl)diimidazole
Thiocarbonyldiimidazole
N,N′-Thiocarbonyldiimidazole
Thiocarbonylbisimidazole
1,1′-(Thiocarbonyl)bis[imidazole]
NSC 141692
1-(1H-Imidazol-1-ylcarbothioyl)-1H-imidazole
Diimidazol-1-ylmethanethione
TCDI
Im2CS
Di(1H-imidzazol-1-yl)methanethione
1-(1H-Imidazole-1-carbothioyl)-1H-imidazole
Methanethione, di-1H-imidazol-1-yl-
Imidazole, 1,1′-(thiocarbonyl)di-
1H-Imidazole, 1,1′-carbonothioylbis-
Di-1H-imidazol-1-ylmethanethione
Identifiers:
SMILES:
S=C(n1ccnc1)n1ccnc1
InChI:
InChI=1S/C7H6N4S/c12-7(10-3-1-8-5-10)11-4-2-9-6-11/h1-6H
Key Properties
Melting Point
95 °C
CAS Common Chemistry
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 | 178.22 g/mol | CAS Common Chemistry |
| 178.22000000000003 g/mol | RDKit | |
| 178.031317192 g/mol | RDKit | |
| 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 |
| 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 |
| Molar Refractivity | 47.84800000000001 | RDKit |
