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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
Names and Synonyms:
Dithizone
Diazenecarbothioic acid, 2-phenyl-, 2-phenylhydrazide
Formic acid, (phenylazo)thio-, 2-phenylhydrazide
Diazenecarbothioic acid, phenyl-, 2-phenylhydrazide
Diphenylthiocarbazone
Dithizon
Dithizone
Diazenecarbohydrazonothioic acid, N,2-diphenyl-
(Phenylazo)thioformic acid 2-phenylhydrazide
DIZO
NSC 215189
NSC 4275
NSC 97262
NSC 97264
NSC 97353
NSC 99124
1,5-Diphenyl-3-thiocarbazone
1-Anilino-3-phenyliminothiourea
Identifiers:
SMILES:
SC(N=Nc1ccccc1)=NNc1ccccc1
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)
Key Properties
Melting Point
167 °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 | 256.33 g/mol | CAS Common Chemistry |
| 256.334 g/mol | RDKit | |
| 256.078267384 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 77.44370000000002 | RDKit |
