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Molecule
Dithizone
CAS: 60-10-6 · C13H12N4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 60-10-6
- Molecular Formula
- C13H12N4S
- Molecular Mass
- 256.33 g/mol
Identifiers
CAS Registry Number
60-10-6
SMILES
SC(N=Nc1ccccc1)=NNc1ccccc1
InChI Key
UOFGSWVZMUXXIY-UHFFFAOYSA-N
InChI
InChI=1S/C13H12N4S/c18-13(16-14-11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-12/h1-10,14H,(H,16,18)
Names and Synonyms
- Dithizone Synonym
- Diazenecarbothioic acid, 2-phenyl-, 2-phenylhydrazide Synonym
- Formic acid, (phenylazo)thio-, 2-phenylhydrazide Synonym
- Diazenecarbothioic acid, phenyl-, 2-phenylhydrazide Synonym
- Diphenylthiocarbazone Synonym
- Dithizon Synonym
- Dithizone Synonym
- Diazenecarbohydrazonothioic acid, N,2-diphenyl- Synonym
- (Phenylazo)thioformic acid 2-phenylhydrazide Synonym
- DIZO Synonym
- NSC 215189 Synonym
- NSC 4275 Synonym
- NSC 97262 Synonym
- NSC 97264 Synonym
- NSC 97353 Synonym
- NSC 99124 Synonym
- 1,5-Diphenyl-3-thiocarbazone Synonym
- 1-Anilino-3-phenyliminothiourea Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 256.33 g/mol | CAS Common Chemistry |
| 256.334 g/mol | RDKit | |
| 256.327 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dithizone | CAS Common Chemistry |
| Canonical SMILES | S=C(N=NC=1C=CC=CC1)NNC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H12N4S/c18-13(16-14-11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-12/h1-10,14H,(H,16,18) | CAS Common Chemistry |
| InChI Key | InChIKey=UOFGSWVZMUXXIY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 167 °C (decomp) | CAS Common Chemistry |
| Name | Dithizone | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 49.11 Ų | RDKit |
| LogP | 4.0832000000000015 | RDKit |
| 4.0832 | RDKit | |
| Molar Refractivity | 77.44370000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 256.078267384 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 |
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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 = 256.33 g/mol. Edit any field — others recompute live.
