About S-[[(Z)-ethylsulfanylmethyliminomethyl]sulfinylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethyl] N-[[(Z)-2-hydroxyethylsulfinylmethylideneamino]methylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethyl]carbamothioate
S-[[(Z)-ethylsulfanylmethyliminomethyl]sulfinylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethyl] N-[[(Z)-2-hydroxyethylsulfinylmethylideneamino]methylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethyl]carbamothioate (PubChem CID 59488518) has the molecular formula C18H35N3O4S12
and a molecular weight of 742.30 g/mol. Its IUPAC name is S-[[(Z)-ethylsulfanylmethyliminomethyl]sulfinylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethyl] N-[[(Z)-2-hydroxyethylsulfinylmethylideneamino]methylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethyl]carbamothioate.
Molecular Properties
| Compound Name | S-[[(Z)-ethylsulfanylmethyliminomethyl]sulfinylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethyl] N-[[(Z)-2-hydroxyethylsulfinylmethylideneamino]methylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethyl]carbamothioate |
|---|
| PubChem CID | 59488518 |
|---|
| Molecular Formula | C18H35N3O4S12 |
|---|
| Molecular Weight | 742.30 g/mol |
|---|
| Exact Mass | 740.93 |
|---|
| IUPAC Name | S-[[(Z)-ethylsulfanylmethyliminomethyl]sulfinylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethyl] N-[[(Z)-2-hydroxyethylsulfinylmethylideneamino]methylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethyl]carbamothioate |
|---|
| SMILES | CCSC/N=C\S(=O)CSCSCSCSCSC(=O)NCSCSCSCSC/N=C\S(=O)CCO |
|---|
| InChI | InChI=1S/C18H35N3O4S12/c1-2-26-5-19-9-37(25)17-34-15-32-13-31-14-33-16-35-18(23)21-7-28-11-30-12-29-10-27-6-20-8-36(24)4-3-22/h8-9,22H,2-7,10-17H2,1H3,(H,21,23)/b19-9-,20-8- |
|---|
| InChIKey | YYZMTPJKEJRQDT-WDJLJFNZSA-N |
|---|
| XLogP | 6.13 |
|---|
| TPSA | 108.19 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 16 |
|---|
| Rotatable Bonds | 27 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 742.30 |
| LogP ≤ 5 | 6.13 |
| H-Bond Donors ≤ 5 | 2 |
| 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'} |
|---|
Analyze S-[[(Z)-ethylsulfanylmethyliminomethyl]sulfinylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethyl] N-[[(Z)-2-hydroxyethylsulfinylmethylideneamino]methylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethyl]carbamothioate with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of S-[[(Z)-ethylsulfanylmethyliminomethyl]sulfinylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethyl] N-[[(Z)-2-hydroxyethylsulfinylmethylideneamino]methylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethyl]carbamothioate?
The IUPAC name of S-[[(Z)-ethylsulfanylmethyliminomethyl]sulfinylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethyl] N-[[(Z)-2-hydroxyethylsulfinylmethylideneamino]methylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethyl]carbamothioate (CID 59488518) is S-[[(Z)-ethylsulfanylmethyliminomethyl]sulfinylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethyl] N-[[(Z)-2-hydroxyethylsulfinylmethylideneamino]methylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethyl]carbamothioate.
What is the SMILES notation for S-[[(Z)-ethylsulfanylmethyliminomethyl]sulfinylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethyl] N-[[(Z)-2-hydroxyethylsulfinylmethylideneamino]methylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethyl]carbamothioate?
The canonical SMILES for S-[[(Z)-ethylsulfanylmethyliminomethyl]sulfinylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethyl] N-[[(Z)-2-hydroxyethylsulfinylmethylideneamino]methylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethyl]carbamothioate is CCSC/N=C\S(=O)CSCSCSCSCSC(=O)NCSCSCSCSC/N=C\S(=O)CCO.
What is the InChIKey of S-[[(Z)-ethylsulfanylmethyliminomethyl]sulfinylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethyl] N-[[(Z)-2-hydroxyethylsulfinylmethylideneamino]methylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethyl]carbamothioate?
The InChIKey is YYZMTPJKEJRQDT-WDJLJFNZSA-N. The full InChI is InChI=1S/C18H35N3O4S12/c1-2-26-5-19-9-37(25)17-34-15-32-13-31-14-33-16-35-18(23)21-7-28-11-30-12-29-10-27-6-20-8-36(24)4-3-22/h8-9,22H,2-7,10-17H2,1H3,(H,21,23)/b19-9-,20-8-.
What are the key properties of S-[[(Z)-ethylsulfanylmethyliminomethyl]sulfinylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethyl] N-[[(Z)-2-hydroxyethylsulfinylmethylideneamino]methylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethyl]carbamothioate?
S-[[(Z)-ethylsulfanylmethyliminomethyl]sulfinylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethyl] N-[[(Z)-2-hydroxyethylsulfinylmethylideneamino]methylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethyl]carbamothioate has a molecular weight of 742.30 g/mol, XLogP of 6.13, 27 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[(Z)-ethylsulfanylmethyliminomethyl]sulfinylmethylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethyl] N-[[(Z)-2-hydroxyethylsulfinylmethylideneamino]methylsulfanylmethylsulfanylmethylsulfanylmethylsulfanylmethyl]carbamothioate is sourced from PubChem (CID 59488518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).