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Molecule
Tetraisobutylthiuram Disulfide
CAS: 3064-73-1 · C18H36N2S4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3064-73-1
- Molecular Formula
- C18H36N2S4
- Molecular Mass
- 408.77 g/mol
Identifiers
CAS Registry Number
3064-73-1
SMILES
CC(C)CN(CC(C)C)C(=S)SSC(=S)N(CC(C)C)CC(C)C
InChI Key
QOTYLQBPNZRMNL-UHFFFAOYSA-N
InChI
InChI=1S/C18H36N2S4/c1-13(2)9-19(10-14(3)4)17(21)23-24-18(22)20(11-15(5)6)12-16(7)8/h13-16H,9-12H2,1-8H3
Names and Synonyms
- Tetraisobutylthiuram Disulfide Synonym
- Thioperoxydicarbonic diamide ([(H2N)C(S)]2S2), N,N,N′,N′-tetrakis(2-methylpropyl)- Synonym
- Disulfide, bis(diisobutylthiocarbamoyl) Synonym
- Thioperoxydicarbonic diamide ([(H2N)C(S)]2S2), tetrakis(2-methylpropyl)- Synonym
- Bis(diisobutylthiocarbamoyl) disulfide Synonym
- Tetraisobutylthiuram disulfide Synonym
- N,N,N′,N′-Tetraisobutylthiuram disulfide Synonym
- Isobutyl Tuads Synonym
- Cure-rite IBT Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 408.77 g/mol | CAS Common Chemistry |
| 408.7680000000002 g/mol | RDKit | |
| 408.768 g/mol | RDKit | |
| 408.74 g/mol | chempirical lib | |
| Canonical SMILES | S=C(SSC(=S)N(CC(C)C)CC(C)C)N(CC(C)C)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H36N2S4/c1-13(2)9-19(10-14(3)4)17(21)23-24-18(22)20(11-15(5)6)12-16(7)8/h13-16H,9-12H2,1-8H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QOTYLQBPNZRMNL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 73.5-74.5 °C | CAS Common Chemistry |
| Name | Tetraisobutylthiuram disulfide | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 6.48 Ų | RDKit |
| LogP | 6.165600000000007 | RDKit |
| 6.1656 | RDKit | |
| Molar Refractivity | 122.87600000000009 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 408.176133152 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 408.77 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H36N2S4.
