4-(4-fluorobenzoyl)-N-(2-methoxyethyl)piperidine-1-carbothioamide

C16H21FN2O2S — CID 3223568

IUPAC4-(4-fluorobenzoyl)-N-(2-methoxyethyl)piperidine-1-carbothioamide
SMILESCOCCNC(=S)N1CCC(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C16H21FN2O2S/c1-21-11-8-18-16(22)19-9-6-13(7-10-19)15(20)12-2-4-14(17)5-3-12/h2-5,13H,6-11H2,1H3,(H,18,22)
InChIKeyFMRYBKFQQNXZFJ-UHFFFAOYSA-N
MW324.42 g/mol
LogP2.24
Rot. Bonds5

About 4-(4-fluorobenzoyl)-N-(2-methoxyethyl)piperidine-1-carbothioamide

4-(4-fluorobenzoyl)-N-(2-methoxyethyl)piperidine-1-carbothioamide (PubChem CID 3223568) has the molecular formula C16H21FN2O2S and a molecular weight of 324.42 g/mol. Its IUPAC name is 4-(4-fluorobenzoyl)-N-(2-methoxyethyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name4-(4-fluorobenzoyl)-N-(2-methoxyethyl)piperidine-1-carbothioamide
PubChem CID3223568
Molecular FormulaC16H21FN2O2S
Molecular Weight324.42 g/mol
Exact Mass324.13
IUPAC Name4-(4-fluorobenzoyl)-N-(2-methoxyethyl)piperidine-1-carbothioamide
SMILESCOCCNC(=S)N1CCC(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C16H21FN2O2S/c1-21-11-8-18-16(22)19-9-6-13(7-10-19)15(20)12-2-4-14(17)5-3-12/h2-5,13H,6-11H2,1H3,(H,18,22)
InChIKeyFMRYBKFQQNXZFJ-UHFFFAOYSA-N
XLogP2.24
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorobenzoyl)-N-(2-methoxyethyl)piperidine-1-carbothioamide?
The IUPAC name of 4-(4-fluorobenzoyl)-N-(2-methoxyethyl)piperidine-1-carbothioamide (CID 3223568) is 4-(4-fluorobenzoyl)-N-(2-methoxyethyl)piperidine-1-carbothioamide.
What is the SMILES notation for 4-(4-fluorobenzoyl)-N-(2-methoxyethyl)piperidine-1-carbothioamide?
The canonical SMILES for 4-(4-fluorobenzoyl)-N-(2-methoxyethyl)piperidine-1-carbothioamide is COCCNC(=S)N1CCC(C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 4-(4-fluorobenzoyl)-N-(2-methoxyethyl)piperidine-1-carbothioamide?
The InChIKey is FMRYBKFQQNXZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O2S/c1-21-11-8-18-16(22)19-9-6-13(7-10-19)15(20)12-2-4-14(17)5-3-12/h2-5,13H,6-11H2,1H3,(H,18,22).
What are the key properties of 4-(4-fluorobenzoyl)-N-(2-methoxyethyl)piperidine-1-carbothioamide?
4-(4-fluorobenzoyl)-N-(2-methoxyethyl)piperidine-1-carbothioamide has a molecular weight of 324.42 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorobenzoyl)-N-(2-methoxyethyl)piperidine-1-carbothioamide is sourced from PubChem (CID 3223568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).