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Molecule
Elesclomol
CAS: 488832-69-5 · C19H20N4O2S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 488832-69-5
- Molecular Formula
- C19H20N4O2S2
- Molecular Mass
- 400.53 g/mol
Identifiers
CAS Registry Number
488832-69-5
SMILES
CN(N=C(O)CC(O)=NN(C)C(=S)c1ccccc1)C(=S)c1ccccc1
InChI Key
BKJIXTWSNXCKJH-UHFFFAOYSA-N
InChI
InChI=1S/C19H20N4O2S2/c1-22(18(26)14-9-5-3-6-10-14)20-16(24)13-17(25)21-23(2)19(27)15-11-7-4-8-12-15/h3-12H,13H2,1-2H3,(H,20,24)(H,21,25)
Names and Synonyms
- Elesclomol Synonym
- Propanedioic acid, 1,3-bis[2-methyl-2-(phenylthioxomethyl)hydrazide] Synonym
- Propanedioic acid, bis[2-methyl-2-(phenylthioxomethyl)hydrazide] Synonym
- NSC 174939 Synonym
- Elesclomol Synonym
- STA 4783 Synonym
- GSK 842879A Synonym
- 1-N′,3-N′-Bis(benzenecarbonothioyl)-1-N′,3-N′-dimethylpropanedihydrazide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 400.53 g/mol | CAS Common Chemistry |
| 400.52900000000005 g/mol | RDKit | |
| 400.529 g/mol | RDKit | |
| 400.515 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NN(C(=S)C=1C=CC=CC1)C)CC(=O)NN(C(=S)C=2C=CC=CC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H20N4O2S2/c1-22(18(26)14-9-5-3-6-10-14)20-16(24)13-17(25)21-23(2)19(27)15-11-7-4-8-12-15/h3-12H,13H2,1-2H3,(H,20,24)(H,21,25) | CAS Common Chemistry |
| InChI Key | InChIKey=BKJIXTWSNXCKJH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Elesclomol | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 71.66 Ų | RDKit |
| LogP | 3.7345000000000033 | RDKit |
| 3.7345 | RDKit | |
| Molar Refractivity | 116.55460000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1579 | RDKit |
| 0.16 | chempirical lib | |
| Exact Mass | 400.10276788 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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100
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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.
External Resources
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MW = 400.53 g/mol. Edit any field — others recompute live.
