About [ethyl-[[4-(trifluoromethyl)phenyl]methyl]carbamothioyl]sulfanyl N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamodithioate
[ethyl-[[4-(trifluoromethyl)phenyl]methyl]carbamothioyl]sulfanyl N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamodithioate (PubChem CID 176733101) has the molecular formula C22H22F6N2S4
and a molecular weight of 556.69 g/mol. Its IUPAC name is [ethyl-[[4-(trifluoromethyl)phenyl]methyl]carbamothioyl]sulfanyl N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamodithioate.
Molecular Properties
| Compound Name | [ethyl-[[4-(trifluoromethyl)phenyl]methyl]carbamothioyl]sulfanyl N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamodithioate |
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| PubChem CID | 176733101 |
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| Molecular Formula | C22H22F6N2S4 |
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| Molecular Weight | 556.69 g/mol |
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| Exact Mass | 556.06 |
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| IUPAC Name | [ethyl-[[4-(trifluoromethyl)phenyl]methyl]carbamothioyl]sulfanyl N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamodithioate |
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| SMILES | CCN(Cc1ccc(C(F)(F)F)cc1)C(=S)SSC(=S)N(CC)Cc1ccc(C(F)(F)F)cc1 |
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| InChI | InChI=1S/C22H22F6N2S4/c1-3-29(13-15-5-9-17(10-6-15)21(23,24)25)19(31)33-34-20(32)30(4-2)14-16-7-11-18(12-8-16)22(26,27)28/h5-12H,3-4,13-14H2,1-2H3 |
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| InChIKey | FOCGDCAZDKVVHD-UHFFFAOYSA-N |
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| XLogP | 8.02 |
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| TPSA | 6.48 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 556.69 |
| LogP ≤ 5 | 8.02 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [ethyl-[[4-(trifluoromethyl)phenyl]methyl]carbamothioyl]sulfanyl N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamodithioate?
The IUPAC name of [ethyl-[[4-(trifluoromethyl)phenyl]methyl]carbamothioyl]sulfanyl N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamodithioate (CID 176733101) is [ethyl-[[4-(trifluoromethyl)phenyl]methyl]carbamothioyl]sulfanyl N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamodithioate.
What is the SMILES notation for [ethyl-[[4-(trifluoromethyl)phenyl]methyl]carbamothioyl]sulfanyl N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamodithioate?
The canonical SMILES for [ethyl-[[4-(trifluoromethyl)phenyl]methyl]carbamothioyl]sulfanyl N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamodithioate is CCN(Cc1ccc(C(F)(F)F)cc1)C(=S)SSC(=S)N(CC)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [ethyl-[[4-(trifluoromethyl)phenyl]methyl]carbamothioyl]sulfanyl N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamodithioate?
The InChIKey is FOCGDCAZDKVVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F6N2S4/c1-3-29(13-15-5-9-17(10-6-15)21(23,24)25)19(31)33-34-20(32)30(4-2)14-16-7-11-18(12-8-16)22(26,27)28/h5-12H,3-4,13-14H2,1-2H3.
What are the key properties of [ethyl-[[4-(trifluoromethyl)phenyl]methyl]carbamothioyl]sulfanyl N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamodithioate?
[ethyl-[[4-(trifluoromethyl)phenyl]methyl]carbamothioyl]sulfanyl N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamodithioate has a molecular weight of 556.69 g/mol, XLogP of 8.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [ethyl-[[4-(trifluoromethyl)phenyl]methyl]carbamothioyl]sulfanyl N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamodithioate is sourced from PubChem (CID 176733101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).