About methyl 1-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylate
methyl 1-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylate (PubChem CID 11656033) has the molecular formula C20H21Cl2N3O3S2
and a molecular weight of 486.45 g/mol. Its IUPAC name is methyl 1-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylate.
Molecular Properties
| Compound Name | methyl 1-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylate |
|---|
| PubChem CID | 11656033 |
|---|
| Molecular Formula | C20H21Cl2N3O3S2 |
|---|
| Molecular Weight | 486.45 g/mol |
|---|
| Exact Mass | 485.04 |
|---|
| IUPAC Name | methyl 1-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylate |
|---|
| SMILES | COC(=O)C1CCN(C(=S)N/N=C(\C)c2csc(-c3ccc(Cl)c(Cl)c3)c2O)CC1 |
|---|
| InChI | InChI=1S/C20H21Cl2N3O3S2/c1-11(23-24-20(29)25-7-5-12(6-8-25)19(27)28-2)14-10-30-18(17(14)26)13-3-4-15(21)16(22)9-13/h3-4,9-10,12,26H,5-8H2,1-2H3,(H,24,29)/b23-11+ |
|---|
| InChIKey | WATTWESMSQFZLM-FOKLQQMPSA-N |
|---|
| XLogP | 4.91 |
|---|
| TPSA | 74.16 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 4 |
|---|
| Heavy Atoms | 30 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 486.45 |
| LogP ≤ 5 | 4.91 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
|---|
Analyze methyl 1-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylate 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 methyl 1-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylate (CID 11656033) is methyl 1-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=S)N/N=C(\C)c2csc(-c3ccc(Cl)c(Cl)c3)c2O)CC1.
What is the InChIKey of methyl 1-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylate?
The InChIKey is WATTWESMSQFZLM-FOKLQQMPSA-N. The full InChI is InChI=1S/C20H21Cl2N3O3S2/c1-11(23-24-20(29)25-7-5-12(6-8-25)19(27)28-2)14-10-30-18(17(14)26)13-3-4-15(21)16(22)9-13/h3-4,9-10,12,26H,5-8H2,1-2H3,(H,24,29)/b23-11+.
What are the key properties of methyl 1-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylate?
methyl 1-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylate has a molecular weight of 486.45 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylate is sourced from PubChem (CID 11656033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).