2-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]ethanethioamide

C14H18FN3OS — CID 63336015

IUPAC2-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]ethanethioamide
SMILESNC(=S)CN1CCN(C(=O)Cc2cccc(F)c2)CC1
InChIInChI=1S/C14H18FN3OS/c15-12-3-1-2-11(8-12)9-14(19)18-6-4-17(5-7-18)10-13(16)20/h1-3,8H,4-7,9-10H2,(H2,16,20)
InChIKeyWSGVALQWQVONCQ-UHFFFAOYSA-N
MW295.38 g/mol
LogP0.80
Rot. Bonds4

About 2-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]ethanethioamide

2-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]ethanethioamide (PubChem CID 63336015) has the molecular formula C14H18FN3OS and a molecular weight of 295.38 g/mol. Its IUPAC name is 2-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]ethanethioamide.

Molecular Properties

Compound Name2-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]ethanethioamide
PubChem CID63336015
Molecular FormulaC14H18FN3OS
Molecular Weight295.38 g/mol
Exact Mass295.12
IUPAC Name2-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]ethanethioamide
SMILESNC(=S)CN1CCN(C(=O)Cc2cccc(F)c2)CC1
InChIInChI=1S/C14H18FN3OS/c15-12-3-1-2-11(8-12)9-14(19)18-6-4-17(5-7-18)10-13(16)20/h1-3,8H,4-7,9-10H2,(H2,16,20)
InChIKeyWSGVALQWQVONCQ-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]ethanethioamide?
The IUPAC name of 2-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]ethanethioamide (CID 63336015) is 2-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]ethanethioamide.
What is the SMILES notation for 2-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]ethanethioamide?
The canonical SMILES for 2-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]ethanethioamide is NC(=S)CN1CCN(C(=O)Cc2cccc(F)c2)CC1.
What is the InChIKey of 2-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]ethanethioamide?
The InChIKey is WSGVALQWQVONCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3OS/c15-12-3-1-2-11(8-12)9-14(19)18-6-4-17(5-7-18)10-13(16)20/h1-3,8H,4-7,9-10H2,(H2,16,20).
What are the key properties of 2-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]ethanethioamide?
2-[4-[2-(3-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-(3-fluorophenyl)acetyl]piperazin-1-yl]ethanethioamide is sourced from PubChem (CID 63336015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).