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Molecule
N1,N2-Bis(Phenylmethyl)Ethanedithioamide
CAS: 122-65-6 · C16H16N2S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 122-65-6
- Molecular Formula
- C16H16N2S2
- Molecular Mass
- 300.45 g/mol
Identifiers
CAS Registry Number
122-65-6
SMILES
S=C(NCc1ccccc1)C(=S)NCc1ccccc1
InChI Key
KNRMURHAZMNRGD-UHFFFAOYSA-N
InChI
InChI=1S/C16H16N2S2/c19-15(17-11-13-7-3-1-4-8-13)16(20)18-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,17,19)(H,18,20)
Names and Synonyms
- N1,N2-Bis(Phenylmethyl)Ethanedithioamide Synonym
- Ethanedithioamide, N1,N2-bis(phenylmethyl)- Synonym
- Oxamide, N,N′-dibenzyldithio- Synonym
- Ethanedithioamide, N,N′-bis(phenylmethyl)- Synonym
- N1,N2-Bis(phenylmethyl)ethanedithioamide Synonym
- N,N′-Dibenzyldithiooxamide Synonym
- Dibenzylrubeanic acid Synonym
- Dibenzylhydrorubeanic acid Synonym
- N,N′-Dibenzyldithioxamide Synonym
- NSC 44704 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 300.45 g/mol | CAS Common Chemistry |
| 300.452 g/mol | RDKit | |
| 300.438 g/mol | chempirical lib | |
| Canonical SMILES | S=C(NCC=1C=CC=CC1)C(=S)NCC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C16H16N2S2/c19-15(17-11-13-7-3-1-4-8-13)16(20)18-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,17,19)(H,18,20) | CAS Common Chemistry |
| InChI Key | InChIKey=KNRMURHAZMNRGD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 120 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | N1,N2-Bis(phenylmethyl)ethanedithioamide | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 24.06 Ų | RDKit |
| LogP | 3.2208000000000014 | RDKit |
| 3.2208 | RDKit | |
| Molar Refractivity | 91.75940000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 300.075490512 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
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MW = 300.45 g/mol. Edit any field — others recompute live.
