4-(4-fluorobenzoyl)-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide

C18H23FN2O2S — CID 3223580

IUPAC4-(4-fluorobenzoyl)-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide
SMILESO=C(c1ccc(F)cc1)C1CCN(C(=S)NCC2CCCO2)CC1
InChIInChI=1S/C18H23FN2O2S/c19-15-5-3-13(4-6-15)17(22)14-7-9-21(10-8-14)18(24)20-12-16-2-1-11-23-16/h3-6,14,16H,1-2,7-12H2,(H,20,24)
InChIKeyLVGGFOXOVWQYJG-UHFFFAOYSA-N
MW350.46 g/mol
LogP2.77
Rot. Bonds4

About 4-(4-fluorobenzoyl)-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide

4-(4-fluorobenzoyl)-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide (PubChem CID 3223580) has the molecular formula C18H23FN2O2S and a molecular weight of 350.46 g/mol. Its IUPAC name is 4-(4-fluorobenzoyl)-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name4-(4-fluorobenzoyl)-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide
PubChem CID3223580
Molecular FormulaC18H23FN2O2S
Molecular Weight350.46 g/mol
Exact Mass350.15
IUPAC Name4-(4-fluorobenzoyl)-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide
SMILESO=C(c1ccc(F)cc1)C1CCN(C(=S)NCC2CCCO2)CC1
InChIInChI=1S/C18H23FN2O2S/c19-15-5-3-13(4-6-15)17(22)14-7-9-21(10-8-14)18(24)20-12-16-2-1-11-23-16/h3-6,14,16H,1-2,7-12H2,(H,20,24)
InChIKeyLVGGFOXOVWQYJG-UHFFFAOYSA-N
XLogP2.77
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.77
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 4-(4-fluorobenzoyl)-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide?
The IUPAC name of 4-(4-fluorobenzoyl)-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide (CID 3223580) is 4-(4-fluorobenzoyl)-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide.
What is the SMILES notation for 4-(4-fluorobenzoyl)-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide?
The canonical SMILES for 4-(4-fluorobenzoyl)-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide is O=C(c1ccc(F)cc1)C1CCN(C(=S)NCC2CCCO2)CC1.
What is the InChIKey of 4-(4-fluorobenzoyl)-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide?
The InChIKey is LVGGFOXOVWQYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2O2S/c19-15-5-3-13(4-6-15)17(22)14-7-9-21(10-8-14)18(24)20-12-16-2-1-11-23-16/h3-6,14,16H,1-2,7-12H2,(H,20,24).
What are the key properties of 4-(4-fluorobenzoyl)-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide?
4-(4-fluorobenzoyl)-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide has a molecular weight of 350.46 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorobenzoyl)-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide is sourced from PubChem (CID 3223580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).