About 1-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylic acid
1-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylic acid (PubChem CID 11511176) has the molecular formula C19H19Cl2N3O3S2
and a molecular weight of 472.42 g/mol. Its IUPAC name is 1-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylic acid.
Molecular Properties
| Compound Name | 1-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylic acid |
|---|
| PubChem CID | 11511176 |
|---|
| Molecular Formula | C19H19Cl2N3O3S2 |
|---|
| Molecular Weight | 472.42 g/mol |
|---|
| Exact Mass | 471.02 |
|---|
| IUPAC Name | 1-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylic acid |
|---|
| SMILES | C/C(=N\NC(=S)N1CCC(C(=O)O)CC1)c1csc(-c2ccc(Cl)c(Cl)c2)c1O |
|---|
| InChI | InChI=1S/C19H19Cl2N3O3S2/c1-10(22-23-19(28)24-6-4-11(5-7-24)18(26)27)13-9-29-17(16(13)25)12-2-3-14(20)15(21)8-12/h2-3,8-9,11,25H,4-7H2,1H3,(H,23,28)(H,26,27)/b22-10+ |
|---|
| InChIKey | LKDSIBWRLRBQPN-LSHDLFTRSA-N |
|---|
| XLogP | 4.82 |
|---|
| TPSA | 85.16 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 4 |
|---|
| Heavy Atoms | 29 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 472.42 |
| LogP ≤ 5 | 4.82 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
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 1-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylic acid 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 1-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylic acid (CID 11511176) is 1-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylic acid is C/C(=N\NC(=S)N1CCC(C(=O)O)CC1)c1csc(-c2ccc(Cl)c(Cl)c2)c1O.
What is the InChIKey of 1-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylic acid?
The InChIKey is LKDSIBWRLRBQPN-LSHDLFTRSA-N. The full InChI is InChI=1S/C19H19Cl2N3O3S2/c1-10(22-23-19(28)24-6-4-11(5-7-24)18(26)27)13-9-29-17(16(13)25)12-2-3-14(20)15(21)8-12/h2-3,8-9,11,25H,4-7H2,1H3,(H,23,28)(H,26,27)/b22-10+.
What are the key properties of 1-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylic acid?
1-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylic acid has a molecular weight of 472.42 g/mol, XLogP of 4.82, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 11511176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).