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Molecule
2,2′-Diphenylcarbonothioic Dihydrazide
CAS: 622-03-7 · C13H14N4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 622-03-7
- Molecular Formula
- C13H14N4S
- Molecular Mass
- 258.35 g/mol
Identifiers
CAS Registry Number
622-03-7
SMILES
SC(=NNc1ccccc1)NNc1ccccc1
InChI Key
BNSNUHPJRKTRNT-UHFFFAOYSA-N
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)
Names and Synonyms
- 2,2′-Diphenylcarbonothioic Dihydrazide Synonym
- Carbonothioic dihydrazide, 2,2′-diphenyl- Synonym
- Carbohydrazide, 1,5-diphenyl-3-thio- Synonym
- 2,2′-Diphenylcarbonothioic dihydrazide Synonym
- Diphenylthiocarbazide Synonym
- 1,5-Diphenylthiocarbohydrazide Synonym
- NSC 688 Synonym
- 1,3-Dianilinothiourea Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 258.35 g/mol | CAS Common Chemistry |
| 258.343 g/mol | chempirical lib | |
| 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 |
| 2.916 | RDKit | |
| Molar Refractivity | 79.68610000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 258.093917448 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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140
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20
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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 = 258.35 g/mol; density = 1.270 g/mL. Edit any field — others recompute live.
