ethyl 1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-3-carboxylate

C16H21ClN2O2S — CID 2946210

IUPACethyl 1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=S)Nc2cccc(Cl)c2C)C1
InChIInChI=1S/C16H21ClN2O2S/c1-3-21-15(20)12-6-5-9-19(10-12)16(22)18-14-8-4-7-13(17)11(14)2/h4,7-8,12H,3,5-6,9-10H2,1-2H3,(H,18,22)
InChIKeyOYRHOCSGNKHCRS-UHFFFAOYSA-N
MW340.88 g/mol
LogP3.62
Rot. Bonds3

About ethyl 1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-3-carboxylate

ethyl 1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-3-carboxylate (PubChem CID 2946210) has the molecular formula C16H21ClN2O2S and a molecular weight of 340.88 g/mol. Its IUPAC name is ethyl 1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-3-carboxylate
PubChem CID2946210
Molecular FormulaC16H21ClN2O2S
Molecular Weight340.88 g/mol
Exact Mass340.10
IUPAC Nameethyl 1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=S)Nc2cccc(Cl)c2C)C1
InChIInChI=1S/C16H21ClN2O2S/c1-3-21-15(20)12-6-5-9-19(10-12)16(22)18-14-8-4-7-13(17)11(14)2/h4,7-8,12H,3,5-6,9-10H2,1-2H3,(H,18,22)
InChIKeyOYRHOCSGNKHCRS-UHFFFAOYSA-N
XLogP3.62
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.88
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 1-[(3-chloro-2-methylphenyl)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-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-3-carboxylate (CID 2946210) is ethyl 1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=S)Nc2cccc(Cl)c2C)C1.
What is the InChIKey of ethyl 1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-3-carboxylate?
The InChIKey is OYRHOCSGNKHCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O2S/c1-3-21-15(20)12-6-5-9-19(10-12)16(22)18-14-8-4-7-13(17)11(14)2/h4,7-8,12H,3,5-6,9-10H2,1-2H3,(H,18,22).
What are the key properties of ethyl 1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-3-carboxylate?
ethyl 1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-3-carboxylate has a molecular weight of 340.88 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-3-carboxylate is sourced from PubChem (CID 2946210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).