2-[4-(2,5-difluorobenzoyl)piperazin-1-yl]ethanethioamide

C13H15F2N3OS — CID 63336111

IUPAC2-[4-(2,5-difluorobenzoyl)piperazin-1-yl]ethanethioamide
SMILESNC(=S)CN1CCN(C(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C13H15F2N3OS/c14-9-1-2-11(15)10(7-9)13(19)18-5-3-17(4-6-18)8-12(16)20/h1-2,7H,3-6,8H2,(H2,16,20)
InChIKeyBNPHWPUZFPLURS-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.01
Rot. Bonds3

About 2-[4-(2,5-difluorobenzoyl)piperazin-1-yl]ethanethioamide

2-[4-(2,5-difluorobenzoyl)piperazin-1-yl]ethanethioamide (PubChem CID 63336111) has the molecular formula C13H15F2N3OS and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-[4-(2,5-difluorobenzoyl)piperazin-1-yl]ethanethioamide.

Molecular Properties

Compound Name2-[4-(2,5-difluorobenzoyl)piperazin-1-yl]ethanethioamide
PubChem CID63336111
Molecular FormulaC13H15F2N3OS
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name2-[4-(2,5-difluorobenzoyl)piperazin-1-yl]ethanethioamide
SMILESNC(=S)CN1CCN(C(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C13H15F2N3OS/c14-9-1-2-11(15)10(7-9)13(19)18-5-3-17(4-6-18)8-12(16)20/h1-2,7H,3-6,8H2,(H2,16,20)
InChIKeyBNPHWPUZFPLURS-UHFFFAOYSA-N
XLogP1.01
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2,5-difluorobenzoyl)piperazin-1-yl]-N'-hydroxyethanimidamide
CID 77011940
2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]ethanethioamide
CID 63336063
[4-(2,5-difluorobenzoyl)piperazin-1-yl]-(2,4-difluorophenyl)methanone
CID 48868982
2-[4-(3-fluoropyridine-4-carbonyl)piperazin-1-yl]ethanethioamide
CID 64948717
[4-(2,5-difluorobenzoyl)piperazin-1-yl]-(2-fluorophenyl)methanone
CID 33466238
2-[4-(2,5-dihydroxybenzoyl)piperazin-1-yl]ethanethioamide
CID 107722116
2-[4-(2-fluoro-6-hydroxybenzoyl)piperazin-1-yl]ethanethioamide
CID 107014923
2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]ethanethioamide
CID 63336589
2-[4-(2-methoxybenzoyl)piperazin-1-yl]ethanethioamide
CID 63336323
N-(4-aminophenyl)-4-(2,5-difluorobenzoyl)piperazine-1-carboxamide
CID 91022778
2-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]ethanethioamide
CID 63336015
[4-(2,5-difluorobenzoyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 48868968

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-difluorobenzoyl)piperazin-1-yl]ethanethioamide?
The IUPAC name of 2-[4-(2,5-difluorobenzoyl)piperazin-1-yl]ethanethioamide (CID 63336111) is 2-[4-(2,5-difluorobenzoyl)piperazin-1-yl]ethanethioamide.
What is the SMILES notation for 2-[4-(2,5-difluorobenzoyl)piperazin-1-yl]ethanethioamide?
The canonical SMILES for 2-[4-(2,5-difluorobenzoyl)piperazin-1-yl]ethanethioamide is NC(=S)CN1CCN(C(=O)c2cc(F)ccc2F)CC1.
What is the InChIKey of 2-[4-(2,5-difluorobenzoyl)piperazin-1-yl]ethanethioamide?
The InChIKey is BNPHWPUZFPLURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3OS/c14-9-1-2-11(15)10(7-9)13(19)18-5-3-17(4-6-18)8-12(16)20/h1-2,7H,3-6,8H2,(H2,16,20).
What are the key properties of 2-[4-(2,5-difluorobenzoyl)piperazin-1-yl]ethanethioamide?
2-[4-(2,5-difluorobenzoyl)piperazin-1-yl]ethanethioamide has a molecular weight of 299.35 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-difluorobenzoyl)piperazin-1-yl]ethanethioamide is sourced from PubChem (CID 63336111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).