About diethylcarbamothioylsulfanyl N,N-diethylcarbamodithioate;bis(dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate)
diethylcarbamothioylsulfanyl N,N-diethylcarbamodithioate;bis(dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate) (PubChem CID 174871842) has the molecular formula C22H44N6S12
and a molecular weight of 777.44 g/mol. Its IUPAC name is diethylcarbamothioylsulfanyl N,N-diethylcarbamodithioate;bis(dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate).
Molecular Properties
| Compound Name | diethylcarbamothioylsulfanyl N,N-diethylcarbamodithioate;bis(dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate) |
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| PubChem CID | 174871842 |
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| Molecular Formula | C22H44N6S12 |
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| Molecular Weight | 777.44 g/mol |
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| Exact Mass | 776.03 |
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| IUPAC Name | diethylcarbamothioylsulfanyl N,N-diethylcarbamodithioate;bis(dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate) |
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| SMILES | CCN(CC)C(=S)SSC(=S)N(CC)CC.CN(C)C(=S)SSC(=S)N(C)C.CN(C)C(=S)SSC(=S)N(C)C |
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| InChI | InChI=1S/C10H20N2S4.2C6H12N2S4/c1-5-11(6-2)9(13)15-16-10(14)12(7-3)8-4;2*1-7(2)5(9)11-12-6(10)8(3)4/h5-8H2,1-4H3;2*1-4H3 |
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| InChIKey | NGKSSMIZEGITBW-UHFFFAOYSA-N |
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| XLogP | 7.74 |
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| TPSA | 19.44 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 777.44 |
| LogP ≤ 5 | 7.74 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 12 |
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 diethylcarbamothioylsulfanyl N,N-diethylcarbamodithioate;bis(dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate)?
The IUPAC name of diethylcarbamothioylsulfanyl N,N-diethylcarbamodithioate;bis(dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate) (CID 174871842) is diethylcarbamothioylsulfanyl N,N-diethylcarbamodithioate;bis(dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate).
What is the SMILES notation for diethylcarbamothioylsulfanyl N,N-diethylcarbamodithioate;bis(dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate)?
The canonical SMILES for diethylcarbamothioylsulfanyl N,N-diethylcarbamodithioate;bis(dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate) is CCN(CC)C(=S)SSC(=S)N(CC)CC.CN(C)C(=S)SSC(=S)N(C)C.CN(C)C(=S)SSC(=S)N(C)C.
What is the InChIKey of diethylcarbamothioylsulfanyl N,N-diethylcarbamodithioate;bis(dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate)?
The InChIKey is NGKSSMIZEGITBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2S4.2C6H12N2S4/c1-5-11(6-2)9(13)15-16-10(14)12(7-3)8-4;2*1-7(2)5(9)11-12-6(10)8(3)4/h5-8H2,1-4H3;2*1-4H3.
What are the key properties of diethylcarbamothioylsulfanyl N,N-diethylcarbamodithioate;bis(dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate)?
diethylcarbamothioylsulfanyl N,N-diethylcarbamodithioate;bis(dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate) has a molecular weight of 777.44 g/mol, XLogP of 7.74, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for diethylcarbamothioylsulfanyl N,N-diethylcarbamodithioate;bis(dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate) is sourced from PubChem (CID 174871842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).