ethyl (3R)-1-[(3-chloro-4-fluorophenyl)carbamothioyl]piperidine-3-carboxylate

C15H18ClFN2O2S — CID 8669276

IUPACethyl (3R)-1-[(3-chloro-4-fluorophenyl)carbamothioyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=S)Nc2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C15H18ClFN2O2S/c1-2-21-14(20)10-4-3-7-19(9-10)15(22)18-11-5-6-13(17)12(16)8-11/h5-6,8,10H,2-4,7,9H2,1H3,(H,18,22)/t10-/m1/s1
InChIKeyPZTOIDNDRMRPLP-SNVBAGLBSA-N
MW344.84 g/mol
LogP3.45
Rot. Bonds3

About ethyl (3R)-1-[(3-chloro-4-fluorophenyl)carbamothioyl]piperidine-3-carboxylate

ethyl (3R)-1-[(3-chloro-4-fluorophenyl)carbamothioyl]piperidine-3-carboxylate (PubChem CID 8669276) has the molecular formula C15H18ClFN2O2S and a molecular weight of 344.84 g/mol. Its IUPAC name is ethyl (3R)-1-[(3-chloro-4-fluorophenyl)carbamothioyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[(3-chloro-4-fluorophenyl)carbamothioyl]piperidine-3-carboxylate
PubChem CID8669276
Molecular FormulaC15H18ClFN2O2S
Molecular Weight344.84 g/mol
Exact Mass344.08
IUPAC Nameethyl (3R)-1-[(3-chloro-4-fluorophenyl)carbamothioyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=S)Nc2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C15H18ClFN2O2S/c1-2-21-14(20)10-4-3-7-19(9-10)15(22)18-11-5-6-13(17)12(16)8-11/h5-6,8,10H,2-4,7,9H2,1H3,(H,18,22)/t10-/m1/s1
InChIKeyPZTOIDNDRMRPLP-SNVBAGLBSA-N
XLogP3.45
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.84
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[(3-chloro-4-methylphenyl)carbamoyl]piperidine-3-carboxylate
CID 3261941
ethyl (3S)-1-[(3-methylphenyl)carbamothioyl]piperidine-3-carboxylate
CID 7943280
ethyl (3R)-1-[(4-sulfamoylphenyl)carbamothioyl]piperidine-3-carboxylate
CID 1289838
ethyl 1-[(3-fluoro-4-methylphenyl)carbamoyl]piperidine-3-carboxylate
CID 3860710
ethyl 1-[[4-(difluoromethoxy)phenyl]carbamothioyl]piperidine-3-carboxylate
CID 3430005
ethyl (3R)-1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-3-carboxylate
CID 899552
ethyl 1-[N-[(3-chloro-4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110995112
(3S)-N-(3-chloro-4-fluorophenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide
CID 8619026
ethyl (3S)-1-(4-chloro-3-fluorobenzoyl)piperidine-3-carboxylate
CID 103876654
ethyl 1-[(3-fluorophenyl)carbamoyl]piperidine-3-carboxylate
CID 44759797
ethyl 1-(3-chloro-4-fluorobenzoyl)azepane-4-carboxylate
CID 46942756
ethyl (3S)-1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8532536

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[(3-chloro-4-fluorophenyl)carbamothioyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[(3-chloro-4-fluorophenyl)carbamothioyl]piperidine-3-carboxylate (CID 8669276) is ethyl (3R)-1-[(3-chloro-4-fluorophenyl)carbamothioyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[(3-chloro-4-fluorophenyl)carbamothioyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[(3-chloro-4-fluorophenyl)carbamothioyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(C(=S)Nc2ccc(F)c(Cl)c2)C1.
What is the InChIKey of ethyl (3R)-1-[(3-chloro-4-fluorophenyl)carbamothioyl]piperidine-3-carboxylate?
The InChIKey is PZTOIDNDRMRPLP-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H18ClFN2O2S/c1-2-21-14(20)10-4-3-7-19(9-10)15(22)18-11-5-6-13(17)12(16)8-11/h5-6,8,10H,2-4,7,9H2,1H3,(H,18,22)/t10-/m1/s1.
What are the key properties of ethyl (3R)-1-[(3-chloro-4-fluorophenyl)carbamothioyl]piperidine-3-carboxylate?
ethyl (3R)-1-[(3-chloro-4-fluorophenyl)carbamothioyl]piperidine-3-carboxylate has a molecular weight of 344.84 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[(3-chloro-4-fluorophenyl)carbamothioyl]piperidine-3-carboxylate is sourced from PubChem (CID 8669276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).