S-[1-carbamoyl-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] ethanethioate

C15H19FN2O2S — CID 142832622

IUPACS-[1-carbamoyl-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] ethanethioate
SMILESCC(=O)SC1CCN(C(N)=O)C(c2ccc(F)cc2C)C1
InChIInChI=1S/C15H19FN2O2S/c1-9-7-11(16)3-4-13(9)14-8-12(21-10(2)19)5-6-18(14)15(17)20/h3-4,7,12,14H,5-6,8H2,1-2H3,(H2,17,20)
InChIKeyXEBSNIMSMCIGPX-UHFFFAOYSA-N
MW310.39 g/mol
LogP3.00
Rot. Bonds2

About S-[1-carbamoyl-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] ethanethioate

S-[1-carbamoyl-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] ethanethioate (PubChem CID 142832622) has the molecular formula C15H19FN2O2S and a molecular weight of 310.39 g/mol. Its IUPAC name is S-[1-carbamoyl-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-carbamoyl-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] ethanethioate
PubChem CID142832622
Molecular FormulaC15H19FN2O2S
Molecular Weight310.39 g/mol
Exact Mass310.12
IUPAC NameS-[1-carbamoyl-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] ethanethioate
SMILESCC(=O)SC1CCN(C(N)=O)C(c2ccc(F)cc2C)C1
InChIInChI=1S/C15H19FN2O2S/c1-9-7-11(16)3-4-13(9)14-8-12(21-10(2)19)5-6-18(14)15(17)20/h3-4,7,12,14H,5-6,8H2,1-2H3,(H2,17,20)
InChIKeyXEBSNIMSMCIGPX-UHFFFAOYSA-N
XLogP3.00
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[1-carbamoyl-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] ethanethioate?
The IUPAC name of S-[1-carbamoyl-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] ethanethioate (CID 142832622) is S-[1-carbamoyl-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] ethanethioate.
What is the SMILES notation for S-[1-carbamoyl-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] ethanethioate?
The canonical SMILES for S-[1-carbamoyl-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] ethanethioate is CC(=O)SC1CCN(C(N)=O)C(c2ccc(F)cc2C)C1.
What is the InChIKey of S-[1-carbamoyl-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] ethanethioate?
The InChIKey is XEBSNIMSMCIGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O2S/c1-9-7-11(16)3-4-13(9)14-8-12(21-10(2)19)5-6-18(14)15(17)20/h3-4,7,12,14H,5-6,8H2,1-2H3,(H2,17,20).
What are the key properties of S-[1-carbamoyl-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] ethanethioate?
S-[1-carbamoyl-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] ethanethioate has a molecular weight of 310.39 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-carbamoyl-2-(4-fluoro-2-methylphenyl)piperidin-4-yl] ethanethioate is sourced from PubChem (CID 142832622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).