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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
Names and Synonyms:
P-Diethylaminobenzylidenerhodanine
4-Thiazolidinone, 5-[[4-(diethylamino)phenyl]methylene]-2-thioxo-
5-[[4-(Diethylamino)phenyl]methylene]-2-thioxo-4-thiazolidinone
p-Diethylaminobenzylidenerhodanine
5-(p-Diethylaminobenzylidene)rhodanine
NSC 97270
5-(4-(Diethylamino)benzylidene)-2-thioxothiazolidin-4-one
Identifiers:
SMILES:
CCN(CC)c1ccc(C=C2SC(=S)N=C2O)cc1
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)
Key Properties
Melting Point
208 °C @ Solvent: Acetone
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 | 292.43 g/mol | CAS Common Chemistry |
| 292.429 g/mol | RDKit | |
| 292.070405132 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 88.23280000000003 | RDKit |
