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5-(4-Dimethylaminobenzylidene)Rhodanine
CAS: 536-17-4 | C12H12N2OS2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
536-17-4
Molecular Formula:
C12H12N2OS2
Molecular Mass:
264.38 g/mol
Names and Synonyms:
5-(4-Dimethylaminobenzylidene)Rhodanine
4-Thiazolidinone, 5-[[4-(dimethylamino)phenyl]methylene]-2-thioxo-
Rhodanine, 5-[p-(dimethylamino)benzylidene]-
5-[[4-(Dimethylamino)phenyl]methylene]-2-thioxo-4-thiazolidinone
p-(Dimethylamino)benzalrhodanine
p-(Dimethylamino)benzal-5-rhodanine
5-[p-(Dimethylamino)benzylidene]rhodanine
5-[4-(Dimethylamino)benzylidene]-2-thioxo-4-thiazolidone
p-(Dimethylamino)benzylidenerhodanine
5-(4-Dimethylaminobenzylidene)rhodanine
5-(4′-Dimethylaminobenzylidene)rhodanine
4′-(Dimethylamino)benzalrhodanine
NSC 5042
5-(4-(Dimethylamino)benzylidene)-2-thioxothiazolidin-4-one
Identifiers:
SMILES:
CN(C)c1ccc(C=C2SC(=S)N=C2O)cc1
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)
Key Properties
Melting Point
270 °C (decomp)
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 | 264.38 g/mol | CAS Common Chemistry |
| 264.37499999999994 g/mol | RDKit | |
| 264.039105004 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 78.99880000000002 | RDKit |
