N-ethyl-4-(4-fluorobenzoyl)piperidine-1-carbothioamide

C15H19FN2OS — CID 1438130

IUPACN-ethyl-4-(4-fluorobenzoyl)piperidine-1-carbothioamide
SMILESCCNC(=S)N1CCC(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C15H19FN2OS/c1-2-17-15(20)18-9-7-12(8-10-18)14(19)11-3-5-13(16)6-4-11/h3-6,12H,2,7-10H2,1H3,(H,17,20)
InChIKeyKJPPPZPWALWJPE-UHFFFAOYSA-N
MW294.39 g/mol
LogP2.61
Rot. Bonds3

About N-ethyl-4-(4-fluorobenzoyl)piperidine-1-carbothioamide

N-ethyl-4-(4-fluorobenzoyl)piperidine-1-carbothioamide (PubChem CID 1438130) has the molecular formula C15H19FN2OS and a molecular weight of 294.39 g/mol. Its IUPAC name is N-ethyl-4-(4-fluorobenzoyl)piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-ethyl-4-(4-fluorobenzoyl)piperidine-1-carbothioamide
PubChem CID1438130
Molecular FormulaC15H19FN2OS
Molecular Weight294.39 g/mol
Exact Mass294.12
IUPAC NameN-ethyl-4-(4-fluorobenzoyl)piperidine-1-carbothioamide
SMILESCCNC(=S)N1CCC(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C15H19FN2OS/c1-2-17-15(20)18-9-7-12(8-10-18)14(19)11-3-5-13(16)6-4-11/h3-6,12H,2,7-10H2,1H3,(H,17,20)
InChIKeyKJPPPZPWALWJPE-UHFFFAOYSA-N
XLogP2.61
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.61
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 N-ethyl-4-(4-fluorobenzoyl)piperidine-1-carbothioamide?
The IUPAC name of N-ethyl-4-(4-fluorobenzoyl)piperidine-1-carbothioamide (CID 1438130) is N-ethyl-4-(4-fluorobenzoyl)piperidine-1-carbothioamide.
What is the SMILES notation for N-ethyl-4-(4-fluorobenzoyl)piperidine-1-carbothioamide?
The canonical SMILES for N-ethyl-4-(4-fluorobenzoyl)piperidine-1-carbothioamide is CCNC(=S)N1CCC(C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of N-ethyl-4-(4-fluorobenzoyl)piperidine-1-carbothioamide?
The InChIKey is KJPPPZPWALWJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2OS/c1-2-17-15(20)18-9-7-12(8-10-18)14(19)11-3-5-13(16)6-4-11/h3-6,12H,2,7-10H2,1H3,(H,17,20).
What are the key properties of N-ethyl-4-(4-fluorobenzoyl)piperidine-1-carbothioamide?
N-ethyl-4-(4-fluorobenzoyl)piperidine-1-carbothioamide has a molecular weight of 294.39 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(4-fluorobenzoyl)piperidine-1-carbothioamide is sourced from PubChem (CID 1438130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).