About S-[2-[2-[2-[2-(2-hydroxyethylsulfanylcarbonylamino)ethylsulfanylmethylsulfanyl]ethyliminomethylsulfinyl]ethylsulfanylmethylsulfanyl]ethyl] N-[2-[2-(2-hydroxyethylsulfinylmethylideneamino)ethylsulfanylmethylsulfanyl]ethyl]carbamothioate
S-[2-[2-[2-[2-(2-hydroxyethylsulfanylcarbonylamino)ethylsulfanylmethylsulfanyl]ethyliminomethylsulfinyl]ethylsulfanylmethylsulfanyl]ethyl] N-[2-[2-(2-hydroxyethylsulfinylmethylideneamino)ethylsulfanylmethylsulfanyl]ethyl]carbamothioate (PubChem CID 58670675) has the molecular formula C23H44N4O6S10
and a molecular weight of 793.30 g/mol. Its IUPAC name is S-[2-[2-[2-[2-(2-hydroxyethylsulfanylcarbonylamino)ethylsulfanylmethylsulfanyl]ethyliminomethylsulfinyl]ethylsulfanylmethylsulfanyl]ethyl] N-[2-[2-(2-hydroxyethylsulfinylmethylideneamino)ethylsulfanylmethylsulfanyl]ethyl]carbamothioate.
Molecular Properties
| Compound Name | S-[2-[2-[2-[2-(2-hydroxyethylsulfanylcarbonylamino)ethylsulfanylmethylsulfanyl]ethyliminomethylsulfinyl]ethylsulfanylmethylsulfanyl]ethyl] N-[2-[2-(2-hydroxyethylsulfinylmethylideneamino)ethylsulfanylmethylsulfanyl]ethyl]carbamothioate |
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| PubChem CID | 58670675 |
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| Molecular Formula | C23H44N4O6S10 |
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| Molecular Weight | 793.30 g/mol |
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| Exact Mass | 792.05 |
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| IUPAC Name | S-[2-[2-[2-[2-(2-hydroxyethylsulfanylcarbonylamino)ethylsulfanylmethylsulfanyl]ethyliminomethylsulfinyl]ethylsulfanylmethylsulfanyl]ethyl] N-[2-[2-(2-hydroxyethylsulfinylmethylideneamino)ethylsulfanylmethylsulfanyl]ethyl]carbamothioate |
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| SMILES | O=C(NCCSCSCC/N=C/S(=O)CCSCSCCSC(=O)NCCSCSCC/N=C/S(=O)CCO)SCCO |
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| InChI | InChI=1S/C23H44N4O6S10/c28-5-11-40-22(30)26-3-9-36-20-35-8-2-25-18-43(33)16-14-39-21-38-12-13-41-23(31)27-4-10-37-19-34-7-1-24-17-42(32)15-6-29/h17-18,28-29H,1-16,19-21H2,(H,26,30)(H,27,31)/b24-17+,25-18+ |
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| InChIKey | NYDFEBLJPGQAEF-WZGDJCGDSA-N |
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| XLogP | 3.68 |
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| TPSA | 157.52 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 16 |
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| Rotatable Bonds | 30 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 793.30 |
| LogP ≤ 5 | 3.68 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 16 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'} |
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Analyze S-[2-[2-[2-[2-(2-hydroxyethylsulfanylcarbonylamino)ethylsulfanylmethylsulfanyl]ethyliminomethylsulfinyl]ethylsulfanylmethylsulfanyl]ethyl] N-[2-[2-(2-hydroxyethylsulfinylmethylideneamino)ethylsulfanylmethylsulfanyl]ethyl]carbamothioate with MolForge
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Frequently Asked Questions
What is the IUPAC name of S-[2-[2-[2-[2-(2-hydroxyethylsulfanylcarbonylamino)ethylsulfanylmethylsulfanyl]ethyliminomethylsulfinyl]ethylsulfanylmethylsulfanyl]ethyl] N-[2-[2-(2-hydroxyethylsulfinylmethylideneamino)ethylsulfanylmethylsulfanyl]ethyl]carbamothioate?
The IUPAC name of S-[2-[2-[2-[2-(2-hydroxyethylsulfanylcarbonylamino)ethylsulfanylmethylsulfanyl]ethyliminomethylsulfinyl]ethylsulfanylmethylsulfanyl]ethyl] N-[2-[2-(2-hydroxyethylsulfinylmethylideneamino)ethylsulfanylmethylsulfanyl]ethyl]carbamothioate (CID 58670675) is S-[2-[2-[2-[2-(2-hydroxyethylsulfanylcarbonylamino)ethylsulfanylmethylsulfanyl]ethyliminomethylsulfinyl]ethylsulfanylmethylsulfanyl]ethyl] N-[2-[2-(2-hydroxyethylsulfinylmethylideneamino)ethylsulfanylmethylsulfanyl]ethyl]carbamothioate.
What is the SMILES notation for S-[2-[2-[2-[2-(2-hydroxyethylsulfanylcarbonylamino)ethylsulfanylmethylsulfanyl]ethyliminomethylsulfinyl]ethylsulfanylmethylsulfanyl]ethyl] N-[2-[2-(2-hydroxyethylsulfinylmethylideneamino)ethylsulfanylmethylsulfanyl]ethyl]carbamothioate?
The canonical SMILES for S-[2-[2-[2-[2-(2-hydroxyethylsulfanylcarbonylamino)ethylsulfanylmethylsulfanyl]ethyliminomethylsulfinyl]ethylsulfanylmethylsulfanyl]ethyl] N-[2-[2-(2-hydroxyethylsulfinylmethylideneamino)ethylsulfanylmethylsulfanyl]ethyl]carbamothioate is O=C(NCCSCSCC/N=C/S(=O)CCSCSCCSC(=O)NCCSCSCC/N=C/S(=O)CCO)SCCO.
What is the InChIKey of S-[2-[2-[2-[2-(2-hydroxyethylsulfanylcarbonylamino)ethylsulfanylmethylsulfanyl]ethyliminomethylsulfinyl]ethylsulfanylmethylsulfanyl]ethyl] N-[2-[2-(2-hydroxyethylsulfinylmethylideneamino)ethylsulfanylmethylsulfanyl]ethyl]carbamothioate?
The InChIKey is NYDFEBLJPGQAEF-WZGDJCGDSA-N. The full InChI is InChI=1S/C23H44N4O6S10/c28-5-11-40-22(30)26-3-9-36-20-35-8-2-25-18-43(33)16-14-39-21-38-12-13-41-23(31)27-4-10-37-19-34-7-1-24-17-42(32)15-6-29/h17-18,28-29H,1-16,19-21H2,(H,26,30)(H,27,31)/b24-17+,25-18+.
What are the key properties of S-[2-[2-[2-[2-(2-hydroxyethylsulfanylcarbonylamino)ethylsulfanylmethylsulfanyl]ethyliminomethylsulfinyl]ethylsulfanylmethylsulfanyl]ethyl] N-[2-[2-(2-hydroxyethylsulfinylmethylideneamino)ethylsulfanylmethylsulfanyl]ethyl]carbamothioate?
S-[2-[2-[2-[2-(2-hydroxyethylsulfanylcarbonylamino)ethylsulfanylmethylsulfanyl]ethyliminomethylsulfinyl]ethylsulfanylmethylsulfanyl]ethyl] N-[2-[2-(2-hydroxyethylsulfinylmethylideneamino)ethylsulfanylmethylsulfanyl]ethyl]carbamothioate has a molecular weight of 793.30 g/mol, XLogP of 3.68, 30 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[2-[2-[2-(2-hydroxyethylsulfanylcarbonylamino)ethylsulfanylmethylsulfanyl]ethyliminomethylsulfinyl]ethylsulfanylmethylsulfanyl]ethyl] N-[2-[2-(2-hydroxyethylsulfinylmethylideneamino)ethylsulfanylmethylsulfanyl]ethyl]carbamothioate is sourced from PubChem (CID 58670675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).