ethyl 1-[(2,5-dimethylphenyl)carbamothioyl]piperidine-4-carboxylate

C17H24N2O2S — CID 891954

IUPACethyl 1-[(2,5-dimethylphenyl)carbamothioyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=S)Nc2cc(C)ccc2C)CC1
InChIInChI=1S/C17H24N2O2S/c1-4-21-16(20)14-7-9-19(10-8-14)17(22)18-15-11-12(2)5-6-13(15)3/h5-6,11,14H,4,7-10H2,1-3H3,(H,18,22)
InChIKeyIZMZHEQODRDPGW-UHFFFAOYSA-N
MW320.46 g/mol
LogP3.28
Rot. Bonds3

About ethyl 1-[(2,5-dimethylphenyl)carbamothioyl]piperidine-4-carboxylate

ethyl 1-[(2,5-dimethylphenyl)carbamothioyl]piperidine-4-carboxylate (PubChem CID 891954) has the molecular formula C17H24N2O2S and a molecular weight of 320.46 g/mol. Its IUPAC name is ethyl 1-[(2,5-dimethylphenyl)carbamothioyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2,5-dimethylphenyl)carbamothioyl]piperidine-4-carboxylate
PubChem CID891954
Molecular FormulaC17H24N2O2S
Molecular Weight320.46 g/mol
Exact Mass320.16
IUPAC Nameethyl 1-[(2,5-dimethylphenyl)carbamothioyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=S)Nc2cc(C)ccc2C)CC1
InChIInChI=1S/C17H24N2O2S/c1-4-21-16(20)14-7-9-19(10-8-14)17(22)18-15-11-12(2)5-6-13(15)3/h5-6,11,14H,4,7-10H2,1-3H3,(H,18,22)
InChIKeyIZMZHEQODRDPGW-UHFFFAOYSA-N
XLogP3.28
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 53.28
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-[(2,5-dimethylphenyl)carbamothioyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(2,5-dimethylphenyl)carbamothioyl]piperidine-4-carboxylate (CID 891954) is ethyl 1-[(2,5-dimethylphenyl)carbamothioyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(2,5-dimethylphenyl)carbamothioyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(2,5-dimethylphenyl)carbamothioyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=S)Nc2cc(C)ccc2C)CC1.
What is the InChIKey of ethyl 1-[(2,5-dimethylphenyl)carbamothioyl]piperidine-4-carboxylate?
The InChIKey is IZMZHEQODRDPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2S/c1-4-21-16(20)14-7-9-19(10-8-14)17(22)18-15-11-12(2)5-6-13(15)3/h5-6,11,14H,4,7-10H2,1-3H3,(H,18,22).
What are the key properties of ethyl 1-[(2,5-dimethylphenyl)carbamothioyl]piperidine-4-carboxylate?
ethyl 1-[(2,5-dimethylphenyl)carbamothioyl]piperidine-4-carboxylate has a molecular weight of 320.46 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2,5-dimethylphenyl)carbamothioyl]piperidine-4-carboxylate is sourced from PubChem (CID 891954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).