ethyl 1-[(4-anilinophenyl)carbamothioyl]piperidine-3-carboxylate

C21H25N3O2S — CID 2946400

IUPACethyl 1-[(4-anilinophenyl)carbamothioyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=S)Nc2ccc(Nc3ccccc3)cc2)C1
InChIInChI=1S/C21H25N3O2S/c1-2-26-20(25)16-7-6-14-24(15-16)21(27)23-19-12-10-18(11-13-19)22-17-8-4-3-5-9-17/h3-5,8-13,16,22H,2,6-7,14-15H2,1H3,(H,23,27)
InChIKeyIXFDRJNTFAUPKS-UHFFFAOYSA-N
MW383.52 g/mol
LogP4.40
Rot. Bonds5

About ethyl 1-[(4-anilinophenyl)carbamothioyl]piperidine-3-carboxylate

ethyl 1-[(4-anilinophenyl)carbamothioyl]piperidine-3-carboxylate (PubChem CID 2946400) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is ethyl 1-[(4-anilinophenyl)carbamothioyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-anilinophenyl)carbamothioyl]piperidine-3-carboxylate
PubChem CID2946400
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Nameethyl 1-[(4-anilinophenyl)carbamothioyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=S)Nc2ccc(Nc3ccccc3)cc2)C1
InChIInChI=1S/C21H25N3O2S/c1-2-26-20(25)16-7-6-14-24(15-16)21(27)23-19-12-10-18(11-13-19)22-17-8-4-3-5-9-17/h3-5,8-13,16,22H,2,6-7,14-15H2,1H3,(H,23,27)
InChIKeyIXFDRJNTFAUPKS-UHFFFAOYSA-N
XLogP4.40
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl 1-[(4-anilinophenyl)carbamothioyl]piperidine-3-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 ethyl 1-[(4-anilinophenyl)carbamothioyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[(4-anilinophenyl)carbamothioyl]piperidine-3-carboxylate (CID 2946400) is ethyl 1-[(4-anilinophenyl)carbamothioyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(4-anilinophenyl)carbamothioyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[(4-anilinophenyl)carbamothioyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=S)Nc2ccc(Nc3ccccc3)cc2)C1.
What is the InChIKey of ethyl 1-[(4-anilinophenyl)carbamothioyl]piperidine-3-carboxylate?
The InChIKey is IXFDRJNTFAUPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-2-26-20(25)16-7-6-14-24(15-16)21(27)23-19-12-10-18(11-13-19)22-17-8-4-3-5-9-17/h3-5,8-13,16,22H,2,6-7,14-15H2,1H3,(H,23,27).
What are the key properties of ethyl 1-[(4-anilinophenyl)carbamothioyl]piperidine-3-carboxylate?
ethyl 1-[(4-anilinophenyl)carbamothioyl]piperidine-3-carboxylate has a molecular weight of 383.52 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-anilinophenyl)carbamothioyl]piperidine-3-carboxylate is sourced from PubChem (CID 2946400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).