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Molecule
P-Diethylaminobenzylidenerhodanine
CAS: 35778-58-6 · C14H16N2OS2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 35778-58-6
- Molecular Formula
- C14H16N2OS2
- Molecular Mass
- 292.43 g/mol
Identifiers
CAS Registry Number
35778-58-6
SMILES
CCN(CC)c1ccc(C=C2SC(=S)N=C2O)cc1
InChI Key
CWQLQYNQWCTDQF-UHFFFAOYSA-N
InChI
InChI=1S/C14H16N2OS2/c1-3-16(4-2)11-7-5-10(6-8-11)9-12-13(17)15-14(18)19-12/h5-9H,3-4H2,1-2H3,(H,15,17,18)
Names and Synonyms
- P-Diethylaminobenzylidenerhodanine Common Name
- 4-Thiazolidinone, 5-[[4-(diethylamino)phenyl]methylene]-2-thioxo- Synonym
- 5-[[4-(Diethylamino)phenyl]methylene]-2-thioxo-4-thiazolidinone Synonym
- p-Diethylaminobenzylidenerhodanine Synonym
- 5-(p-Diethylaminobenzylidene)rhodanine Synonym
- NSC 97270 Synonym
- 5-(4-(Diethylamino)benzylidene)-2-thioxothiazolidin-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 292.43 g/mol | CAS Common Chemistry |
| 292.429 g/mol | RDKit | |
| 292.415 g/mol | chempirical lib | |
| Canonical SMILES | O=C1NC(=S)SC1=CC2=CC=C(C=C2)N(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C14H16N2OS2/c1-3-16(4-2)11-7-5-10(6-8-11)9-12-13(17)15-14(18)19-12/h5-9H,3-4H2,1-2H3,(H,15,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=CWQLQYNQWCTDQF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 208 °C @ Solvent: Acetone | CAS Common Chemistry |
| Name | p-Diethylaminobenzylidenerhodanine | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.83 Ų | RDKit |
| LogP | 3.861900000000002 | RDKit |
| 3.8619 | RDKit | |
| Molar Refractivity | 88.23280000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 292.070405132 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 292.43 g/mol. Edit any field — others recompute live.
