ethyl 1-[(2,4-dimethylphenyl)carbamothioyl]piperidine-3-carboxylate

C17H24N2O2S — CID 3839820

IUPACethyl 1-[(2,4-dimethylphenyl)carbamothioyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=S)Nc2ccc(C)cc2C)C1
InChIInChI=1S/C17H24N2O2S/c1-4-21-16(20)14-6-5-9-19(11-14)17(22)18-15-8-7-12(2)10-13(15)3/h7-8,10,14H,4-6,9,11H2,1-3H3,(H,18,22)
InChIKeyTZBYMJWEZMEWGU-UHFFFAOYSA-N
MW320.46 g/mol
LogP3.28
Rot. Bonds3

About ethyl 1-[(2,4-dimethylphenyl)carbamothioyl]piperidine-3-carboxylate

ethyl 1-[(2,4-dimethylphenyl)carbamothioyl]piperidine-3-carboxylate (PubChem CID 3839820) has the molecular formula C17H24N2O2S and a molecular weight of 320.46 g/mol. Its IUPAC name is ethyl 1-[(2,4-dimethylphenyl)carbamothioyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2,4-dimethylphenyl)carbamothioyl]piperidine-3-carboxylate
PubChem CID3839820
Molecular FormulaC17H24N2O2S
Molecular Weight320.46 g/mol
Exact Mass320.16
IUPAC Nameethyl 1-[(2,4-dimethylphenyl)carbamothioyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=S)Nc2ccc(C)cc2C)C1
InChIInChI=1S/C17H24N2O2S/c1-4-21-16(20)14-6-5-9-19(11-14)17(22)18-15-8-7-12(2)10-13(15)3/h7-8,10,14H,4-6,9,11H2,1-3H3,(H,18,22)
InChIKeyTZBYMJWEZMEWGU-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-[(2,4-dimethylphenyl)carbamothioyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[(2,4-dimethylphenyl)carbamothioyl]piperidine-3-carboxylate (CID 3839820) is ethyl 1-[(2,4-dimethylphenyl)carbamothioyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(2,4-dimethylphenyl)carbamothioyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[(2,4-dimethylphenyl)carbamothioyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=S)Nc2ccc(C)cc2C)C1.
What is the InChIKey of ethyl 1-[(2,4-dimethylphenyl)carbamothioyl]piperidine-3-carboxylate?
The InChIKey is TZBYMJWEZMEWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2S/c1-4-21-16(20)14-6-5-9-19(11-14)17(22)18-15-8-7-12(2)10-13(15)3/h7-8,10,14H,4-6,9,11H2,1-3H3,(H,18,22).
What are the key properties of ethyl 1-[(2,4-dimethylphenyl)carbamothioyl]piperidine-3-carboxylate?
ethyl 1-[(2,4-dimethylphenyl)carbamothioyl]piperidine-3-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-[(2,4-dimethylphenyl)carbamothioyl]piperidine-3-carboxylate is sourced from PubChem (CID 3839820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).