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Molecule
Tetrabenzylthiuram Disulfide
CAS: 10591-85-2 · C30H28N2S4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 10591-85-2
- Molecular Formula
- C30H28N2S4
- Molecular Mass
- 544.84 g/mol
Identifiers
CAS Registry Number
10591-85-2
SMILES
S=C(SSC(=S)N(Cc1ccccc1)Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChI Key
WITDFSFZHZYQHB-UHFFFAOYSA-N
InChI
InChI=1S/C30H28N2S4/c33-29(31(21-25-13-5-1-6-14-25)22-26-15-7-2-8-16-26)35-36-30(34)32(23-27-17-9-3-10-18-27)24-28-19-11-4-12-20-28/h1-20H,21-24H2
Names and Synonyms
- Tetrabenzylthiuram Disulfide Synonym
- Thioperoxydicarbonic diamide ([(H2N)C(S)]2S2), N,N,N′,N′-tetrakis(phenylmethyl)- Synonym
- Disulfide, bis(dibenzylthiocarbamoyl) Synonym
- Thioperoxydicarbonic diamide ([(H2N)C(S)]2S2), tetrakis(phenylmethyl)- Synonym
- Tetrabenzylthiuram disulfide Synonym
- N,N,N′,N′-Tetrabenzylthiuram disulfide Synonym
- NSC 608475 Synonym
- Benzyl Tuex Synonym
- Perkacit TBzTD Synonym
- Cure-rite TBzD Synonym
- Sanceler TBzTD Synonym
- Nocceler TBzTD Synonym
- Accel TBZT Synonym
- Accel TBZTD Synonym
- Rhenogran TBzTD 70 Synonym
- Tetrakis(phenylmethyl)thioperoxydi(carbothioamide) Synonym
- Accelerator TBzTD Synonym
- TBzTD Synonym
- Rhenogran TBzTD 80 Synonym
- TBZTD 80 Synonym
- TBZTD 70 Synonym
- TBzTD 70GE Synonym
- Perkacit TBzTD PDR-D Synonym
- TBzTD 75GE Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 544.84 g/mol | CAS Common Chemistry |
| 544.8360000000004 g/mol | RDKit | |
| 544.836 g/mol | RDKit | |
| 544.808 g/mol | chempirical lib | |
| Canonical SMILES | S=C(SSC(=S)N(CC=1C=CC=CC1)CC=2C=CC=CC2)N(CC=3C=CC=CC3)CC=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C30H28N2S4/c33-29(31(21-25-13-5-1-6-14-25)22-26-15-7-2-8-16-26)35-36-30(34)32(23-27-17-9-3-10-18-27)24-28-19-11-4-12-20-28/h1-20H,21-24H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WITDFSFZHZYQHB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 137 °C @ Solvent: Dichloromethane, Hexane | CAS Common Chemistry |
| Name | Tetrabenzylthiuram disulfide | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 6.48 Ų | RDKit |
| LogP | 8.342400000000005 | RDKit |
| 8.3424 | RDKit | |
| 7.76 | chempirical lib | |
| Molar Refractivity | 164.6399999999996 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 544.113532896 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 544.84 g/mol. Edit any field — others recompute live.
