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

C17H23FN2OS — CID 1438135

IUPAC4-(4-fluorobenzoyl)-N-(2-methylpropyl)piperidine-1-carbothioamide
SMILESCC(C)CNC(=S)N1CCC(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C17H23FN2OS/c1-12(2)11-19-17(22)20-9-7-14(8-10-20)16(21)13-3-5-15(18)6-4-13/h3-6,12,14H,7-11H2,1-2H3,(H,19,22)
InChIKeyRTQWXKFEJFFKGN-UHFFFAOYSA-N
MW322.45 g/mol
LogP3.25
Rot. Bonds4

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

4-(4-fluorobenzoyl)-N-(2-methylpropyl)piperidine-1-carbothioamide (PubChem CID 1438135) has the molecular formula C17H23FN2OS and a molecular weight of 322.45 g/mol. Its IUPAC name is 4-(4-fluorobenzoyl)-N-(2-methylpropyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name4-(4-fluorobenzoyl)-N-(2-methylpropyl)piperidine-1-carbothioamide
PubChem CID1438135
Molecular FormulaC17H23FN2OS
Molecular Weight322.45 g/mol
Exact Mass322.15
IUPAC Name4-(4-fluorobenzoyl)-N-(2-methylpropyl)piperidine-1-carbothioamide
SMILESCC(C)CNC(=S)N1CCC(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C17H23FN2OS/c1-12(2)11-19-17(22)20-9-7-14(8-10-20)16(21)13-3-5-15(18)6-4-13/h3-6,12,14H,7-11H2,1-2H3,(H,19,22)
InChIKeyRTQWXKFEJFFKGN-UHFFFAOYSA-N
XLogP3.25
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(2-methylpropyl)piperidine-1-carbothioamide?
The IUPAC name of 4-(4-fluorobenzoyl)-N-(2-methylpropyl)piperidine-1-carbothioamide (CID 1438135) is 4-(4-fluorobenzoyl)-N-(2-methylpropyl)piperidine-1-carbothioamide.
What is the SMILES notation for 4-(4-fluorobenzoyl)-N-(2-methylpropyl)piperidine-1-carbothioamide?
The canonical SMILES for 4-(4-fluorobenzoyl)-N-(2-methylpropyl)piperidine-1-carbothioamide is CC(C)CNC(=S)N1CCC(C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 4-(4-fluorobenzoyl)-N-(2-methylpropyl)piperidine-1-carbothioamide?
The InChIKey is RTQWXKFEJFFKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2OS/c1-12(2)11-19-17(22)20-9-7-14(8-10-20)16(21)13-3-5-15(18)6-4-13/h3-6,12,14H,7-11H2,1-2H3,(H,19,22).
What are the key properties of 4-(4-fluorobenzoyl)-N-(2-methylpropyl)piperidine-1-carbothioamide?
4-(4-fluorobenzoyl)-N-(2-methylpropyl)piperidine-1-carbothioamide has a molecular weight of 322.45 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorobenzoyl)-N-(2-methylpropyl)piperidine-1-carbothioamide is sourced from PubChem (CID 1438135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).