Back to Search
2,2′-Diphenylcarbonothioic Dihydrazide
CAS: 622-03-7 | C13H14N4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
622-03-7
Molecular Formula:
C13H14N4S
Molecular Mass:
258.35 g/mol
Names and Synonyms:
2,2′-Diphenylcarbonothioic Dihydrazide
Carbonothioic dihydrazide, 2,2′-diphenyl-
Carbohydrazide, 1,5-diphenyl-3-thio-
2,2′-Diphenylcarbonothioic dihydrazide
Diphenylthiocarbazide
1,5-Diphenylthiocarbohydrazide
NSC 688
1,3-Dianilinothiourea
Identifiers:
SMILES:
SC(=NNc1ccccc1)NNc1ccccc1
InChI:
InChI=1S/C13H14N4S/c18-13(16-14-11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-12/h1-10,14-15H,(H2,16,17,18)
Key Properties
Melting Point
>140 °C
CAS Common Chemistry
Density
1.27 g/cm³
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 | 258.35 g/mol | CAS Common Chemistry |
| 258.093917448 g/mol | RDKit | |
| Density | 1.27 g/cm³ | CAS Common Chemistry |
| 1.27 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | S=C(NNC=1C=CC=CC1)NNC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H14N4S/c18-13(16-14-11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-12/h1-10,14-15H,(H2,16,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=BNSNUHPJRKTRNT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >140 °C | CAS Common Chemistry |
| Name | 2,2′-Diphenylcarbonothioic dihydrazide | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 48.45 Ų | RDKit |
| LogP | 2.9160000000000004 | RDKit |
| Molar Refractivity | 79.68610000000002 | RDKit |
