ethyl 1-[(3-chlorophenyl)carbamothioyl]piperidine-3-carboxylate

C15H19ClN2O2S — CID 4508006

IUPACethyl 1-[(3-chlorophenyl)carbamothioyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=S)Nc2cccc(Cl)c2)C1
InChIInChI=1S/C15H19ClN2O2S/c1-2-20-14(19)11-5-4-8-18(10-11)15(21)17-13-7-3-6-12(16)9-13/h3,6-7,9,11H,2,4-5,8,10H2,1H3,(H,17,21)
InChIKeyHLLLJUZFBKKAPR-UHFFFAOYSA-N
MW326.85 g/mol
LogP3.31
Rot. Bonds3

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

ethyl 1-[(3-chlorophenyl)carbamothioyl]piperidine-3-carboxylate (PubChem CID 4508006) has the molecular formula C15H19ClN2O2S and a molecular weight of 326.85 g/mol. Its IUPAC name is ethyl 1-[(3-chlorophenyl)carbamothioyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3-chlorophenyl)carbamothioyl]piperidine-3-carboxylate
PubChem CID4508006
Molecular FormulaC15H19ClN2O2S
Molecular Weight326.85 g/mol
Exact Mass326.09
IUPAC Nameethyl 1-[(3-chlorophenyl)carbamothioyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=S)Nc2cccc(Cl)c2)C1
InChIInChI=1S/C15H19ClN2O2S/c1-2-20-14(19)11-5-4-8-18(10-11)15(21)17-13-7-3-6-12(16)9-13/h3,6-7,9,11H,2,4-5,8,10H2,1H3,(H,17,21)
InChIKeyHLLLJUZFBKKAPR-UHFFFAOYSA-N
XLogP3.31
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.85
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3-chlorophenyl)carbamothioyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[(3-chlorophenyl)carbamothioyl]piperidine-3-carboxylate (CID 4508006) is ethyl 1-[(3-chlorophenyl)carbamothioyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(3-chlorophenyl)carbamothioyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[(3-chlorophenyl)carbamothioyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=S)Nc2cccc(Cl)c2)C1.
What is the InChIKey of ethyl 1-[(3-chlorophenyl)carbamothioyl]piperidine-3-carboxylate?
The InChIKey is HLLLJUZFBKKAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O2S/c1-2-20-14(19)11-5-4-8-18(10-11)15(21)17-13-7-3-6-12(16)9-13/h3,6-7,9,11H,2,4-5,8,10H2,1H3,(H,17,21).
What are the key properties of ethyl 1-[(3-chlorophenyl)carbamothioyl]piperidine-3-carboxylate?
ethyl 1-[(3-chlorophenyl)carbamothioyl]piperidine-3-carboxylate has a molecular weight of 326.85 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3-chlorophenyl)carbamothioyl]piperidine-3-carboxylate is sourced from PubChem (CID 4508006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).