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Molecule
4,4′-Bis(Dimethylamino)Thiobenzophenone
CAS: 1226-46-6 · C17H20N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1226-46-6
- Molecular Formula
- C17H20N2S
- Molecular Mass
- 284.43 g/mol
Identifiers
CAS Registry Number
1226-46-6
SMILES
CN(C)c1ccc(C(=S)c2ccc(N(C)C)cc2)cc1
InChI Key
KFUJUTFTRXYQMG-UHFFFAOYSA-N
InChI
InChI=1S/C17H20N2S/c1-18(2)15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19(3)4/h5-12H,1-4H3
Names and Synonyms
- 4,4′-Bis(Dimethylamino)Thiobenzophenone Synonym
- Methanethione, bis[4-(dimethylamino)phenyl]- Synonym
- Benzophenone, 4,4′-bis(dimethylamino)thio- Synonym
- Bis[4-(dimethylamino)phenyl]methanethione Synonym
- 4,4′-Bis(dimethylamino)thiobenzophenone Synonym
- Michler's thioketone Synonym
- Michler's thione Synonym
- p,p′-Bis(dimethylamino)thiobenzophenone Synonym
- TMK Synonym
- NSC 30656 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 284.43 g/mol | CAS Common Chemistry |
| 284.428 g/mol | RDKit | |
| 284.421 g/mol | chempirical lib | |
| Density | 1.23 g/cm³ | CAS Common Chemistry |
| 1.230 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | S=C(C1=CC=C(C=C1)N(C)C)C2=CC=C(C=C2)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H20N2S/c1-18(2)15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19(3)4/h5-12H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KFUJUTFTRXYQMG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 202-204 °C | CAS Common Chemistry |
| Name | 4,4′-Bis(dimethylamino)thiobenzophenone | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 6.48 Ų | RDKit |
| LogP | 3.584900000000003 | RDKit |
| 3.5849 | RDKit | |
| 3.83 | chempirical lib | |
| Molar Refractivity | 92.34000000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2353 | RDKit |
| 0.24 | chempirical lib | |
| Exact Mass | 284.13471963999996 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 |
|---|
200 ppm
180
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20
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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.
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MW = 284.43 g/mol; density = 1.230 g/mL. Edit any field — others recompute live.
