2-[4-(2-fluoro-6-hydroxybenzoyl)piperazin-1-yl]ethanethioamide

C13H16FN3O2S — CID 107014923

IUPAC2-[4-(2-fluoro-6-hydroxybenzoyl)piperazin-1-yl]ethanethioamide
SMILESNC(=S)CN1CCN(C(=O)c2c(O)cccc2F)CC1
InChIInChI=1S/C13H16FN3O2S/c14-9-2-1-3-10(18)12(9)13(19)17-6-4-16(5-7-17)8-11(15)20/h1-3,18H,4-8H2,(H2,15,20)
InChIKeyLZYSJZVLVLUJSN-UHFFFAOYSA-N
MW297.35 g/mol
LogP0.58
Rot. Bonds3

About 2-[4-(2-fluoro-6-hydroxybenzoyl)piperazin-1-yl]ethanethioamide

2-[4-(2-fluoro-6-hydroxybenzoyl)piperazin-1-yl]ethanethioamide (PubChem CID 107014923) has the molecular formula C13H16FN3O2S and a molecular weight of 297.35 g/mol. Its IUPAC name is 2-[4-(2-fluoro-6-hydroxybenzoyl)piperazin-1-yl]ethanethioamide.

Molecular Properties

Compound Name2-[4-(2-fluoro-6-hydroxybenzoyl)piperazin-1-yl]ethanethioamide
PubChem CID107014923
Molecular FormulaC13H16FN3O2S
Molecular Weight297.35 g/mol
Exact Mass297.09
IUPAC Name2-[4-(2-fluoro-6-hydroxybenzoyl)piperazin-1-yl]ethanethioamide
SMILESNC(=S)CN1CCN(C(=O)c2c(O)cccc2F)CC1
InChIInChI=1S/C13H16FN3O2S/c14-9-2-1-3-10(18)12(9)13(19)17-6-4-16(5-7-17)8-11(15)20/h1-3,18H,4-8H2,(H2,15,20)
InChIKeyLZYSJZVLVLUJSN-UHFFFAOYSA-N
XLogP0.58
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-fluoro-6-hydroxybenzoyl)piperazin-1-yl]-N'-hydroxyethanimidamide
CID 107016252
[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-(2-fluoro-6-hydroxyphenyl)methanone
CID 104916616
2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]ethanethioamide
CID 63336063
2-[4-(2,5-difluorobenzoyl)piperazin-1-yl]ethanethioamide
CID 63336111
2-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]ethanethioamide
CID 114930224
2-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-N-(2-fluorophenyl)acetamide
CID 3238032
2-[4-(3-fluoropyridine-4-carbonyl)piperazin-1-yl]ethanethioamide
CID 64948717
4-(2-fluoro-6-hydroxybenzoyl)morpholine-2-carbothioamide
CID 107014952
2-[4-(2-fluoro-6-hydroxybenzoyl)piperazin-1-yl]-2-methylpropanenitrile
CID 107014819
2-[4-(2-fluoro-6-methoxybenzoyl)piperazin-1-yl]acetic acid
CID 65434176
[4-(azetidin-3-yl)piperazin-1-yl]-(2-fluoro-6-hydroxyphenyl)methanone
CID 107015953
2-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]ethanethioamide
CID 63336015

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-fluoro-6-hydroxybenzoyl)piperazin-1-yl]ethanethioamide?
The IUPAC name of 2-[4-(2-fluoro-6-hydroxybenzoyl)piperazin-1-yl]ethanethioamide (CID 107014923) is 2-[4-(2-fluoro-6-hydroxybenzoyl)piperazin-1-yl]ethanethioamide.
What is the SMILES notation for 2-[4-(2-fluoro-6-hydroxybenzoyl)piperazin-1-yl]ethanethioamide?
The canonical SMILES for 2-[4-(2-fluoro-6-hydroxybenzoyl)piperazin-1-yl]ethanethioamide is NC(=S)CN1CCN(C(=O)c2c(O)cccc2F)CC1.
What is the InChIKey of 2-[4-(2-fluoro-6-hydroxybenzoyl)piperazin-1-yl]ethanethioamide?
The InChIKey is LZYSJZVLVLUJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O2S/c14-9-2-1-3-10(18)12(9)13(19)17-6-4-16(5-7-17)8-11(15)20/h1-3,18H,4-8H2,(H2,15,20).
What are the key properties of 2-[4-(2-fluoro-6-hydroxybenzoyl)piperazin-1-yl]ethanethioamide?
2-[4-(2-fluoro-6-hydroxybenzoyl)piperazin-1-yl]ethanethioamide has a molecular weight of 297.35 g/mol, XLogP of 0.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-fluoro-6-hydroxybenzoyl)piperazin-1-yl]ethanethioamide is sourced from PubChem (CID 107014923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).