2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]ethanethioamide

C14H18FN3OS — CID 63336589

IUPAC2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]ethanethioamide
SMILESNC(=S)CN1CCN(C(=O)Cc2ccc(F)cc2)CC1
InChIInChI=1S/C14H18FN3OS/c15-12-3-1-11(2-4-12)9-14(19)18-7-5-17(6-8-18)10-13(16)20/h1-4H,5-10H2,(H2,16,20)
InChIKeyXCVPEZQMRWRMKV-UHFFFAOYSA-N
MW295.38 g/mol
LogP0.80
Rot. Bonds4

About 2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]ethanethioamide

2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]ethanethioamide (PubChem CID 63336589) has the molecular formula C14H18FN3OS and a molecular weight of 295.38 g/mol. Its IUPAC name is 2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]ethanethioamide.

Molecular Properties

Compound Name2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]ethanethioamide
PubChem CID63336589
Molecular FormulaC14H18FN3OS
Molecular Weight295.38 g/mol
Exact Mass295.12
IUPAC Name2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]ethanethioamide
SMILESNC(=S)CN1CCN(C(=O)Cc2ccc(F)cc2)CC1
InChIInChI=1S/C14H18FN3OS/c15-12-3-1-11(2-4-12)9-14(19)18-7-5-17(6-8-18)10-13(16)20/h1-4H,5-10H2,(H2,16,20)
InChIKeyXCVPEZQMRWRMKV-UHFFFAOYSA-N
XLogP0.80
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]ethanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]ethanethioamide
CID 63336015
N-carbamoyl-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetamide
CID 37404315
2-(4-fluorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethanone
CID 110798689
N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-2-(4-fluorophenyl)acetamide
CID 63626827
1-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)ethanone
CID 21241521
1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
CID 43251745
N-(2,6-diethylphenyl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetamide
CID 37404084
N-(3-fluorophenyl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetamide
CID 9020103
2-(4-fluorophenyl)-1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]ethanone
CID 63239769
2-(4-fluorophenyl)-1-[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]ethanone
CID 37405024
2-(4-fluorophenyl)-1-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]ethanone
CID 95337967
1-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-phenylethanone
CID 110290610

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]ethanethioamide?
The IUPAC name of 2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]ethanethioamide (CID 63336589) is 2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]ethanethioamide.
What is the SMILES notation for 2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]ethanethioamide?
The canonical SMILES for 2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]ethanethioamide is NC(=S)CN1CCN(C(=O)Cc2ccc(F)cc2)CC1.
What is the InChIKey of 2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]ethanethioamide?
The InChIKey is XCVPEZQMRWRMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3OS/c15-12-3-1-11(2-4-12)9-14(19)18-7-5-17(6-8-18)10-13(16)20/h1-4H,5-10H2,(H2,16,20).
What are the key properties of 2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]ethanethioamide?
2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]ethanethioamide has a molecular weight of 295.38 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]ethanethioamide is sourced from PubChem (CID 63336589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).