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N1,N2-Bis(Phenylmethyl)Ethanedithioamide
CAS: 122-65-6 | C16H16N2S2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
122-65-6
Molecular Formula:
C16H16N2S2
Molecular Mass:
300.45 g/mol
Names and Synonyms:
N1,N2-Bis(Phenylmethyl)Ethanedithioamide
Ethanedithioamide, N1,N2-bis(phenylmethyl)-
Oxamide, N,N′-dibenzyldithio-
Ethanedithioamide, N,N′-bis(phenylmethyl)-
N1,N2-Bis(phenylmethyl)ethanedithioamide
N,N′-Dibenzyldithiooxamide
Dibenzylrubeanic acid
Dibenzylhydrorubeanic acid
N,N′-Dibenzyldithioxamide
NSC 44704
Identifiers:
SMILES:
S=C(NCc1ccccc1)C(=S)NCc1ccccc1
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)
Key Properties
Melting Point
120 °C @ Solvent: Ethanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 300.45 g/mol | CAS Common Chemistry |
| 300.452 g/mol | RDKit | |
| 300.075490512 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 91.75940000000001 | RDKit |
