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Molecule
5-(4-Dimethylaminobenzylidene)Rhodanine
CAS: 536-17-4 · C12H12N2OS2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 536-17-4
- Molecular Formula
- C12H12N2OS2
- Molecular Mass
- 264.38 g/mol
Identifiers
CAS Registry Number
536-17-4
SMILES
CN(C)c1ccc(C=C2SC(=S)N=C2O)cc1
InChI Key
JJRVRELEASDUMY-UHFFFAOYSA-N
InChI
InChI=1S/C12H12N2OS2/c1-14(2)9-5-3-8(4-6-9)7-10-11(15)13-12(16)17-10/h3-7H,1-2H3,(H,13,15,16)
Names and Synonyms
- 5-(4-Dimethylaminobenzylidene)Rhodanine Synonym
- 4-Thiazolidinone, 5-[[4-(dimethylamino)phenyl]methylene]-2-thioxo- Synonym
- Rhodanine, 5-[p-(dimethylamino)benzylidene]- Synonym
- 5-[[4-(Dimethylamino)phenyl]methylene]-2-thioxo-4-thiazolidinone Synonym
- p-(Dimethylamino)benzalrhodanine Synonym
- p-(Dimethylamino)benzal-5-rhodanine Synonym
- 5-[p-(Dimethylamino)benzylidene]rhodanine Synonym
- 5-[4-(Dimethylamino)benzylidene]-2-thioxo-4-thiazolidone Synonym
- p-(Dimethylamino)benzylidenerhodanine Synonym
- 5-(4-Dimethylaminobenzylidene)rhodanine Synonym
- 5-(4′-Dimethylaminobenzylidene)rhodanine Synonym
- 4′-(Dimethylamino)benzalrhodanine Synonym
- NSC 5042 Synonym
- 5-(4-(Dimethylamino)benzylidene)-2-thioxothiazolidin-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 264.38 g/mol | CAS Common Chemistry |
| 264.37499999999994 g/mol | RDKit | |
| 264.375 g/mol | RDKit | |
| 264.361 g/mol | chempirical lib | |
| Canonical SMILES | O=C1NC(=S)SC1=CC2=CC=C(C=C2)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H12N2OS2/c1-14(2)9-5-3-8(4-6-9)7-10-11(15)13-12(16)17-10/h3-7H,1-2H3,(H,13,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=JJRVRELEASDUMY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 270 °C (decomp) | CAS Common Chemistry |
| Name | 5-(4-Dimethylaminobenzylidene)rhodanine | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.83 Ų | RDKit |
| LogP | 3.0817000000000014 | RDKit |
| 3.0817 | RDKit | |
| Molar Refractivity | 78.99880000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 264.039105004 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.
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MW = 264.38 g/mol. Edit any field — others recompute live.
