2-[4-(3-fluoropyridine-4-carbonyl)piperazin-1-yl]ethanethioamide

C12H15FN4OS — CID 64948717

IUPAC2-[4-(3-fluoropyridine-4-carbonyl)piperazin-1-yl]ethanethioamide
SMILESNC(=S)CN1CCN(C(=O)c2ccncc2F)CC1
InChIInChI=1S/C12H15FN4OS/c13-10-7-15-2-1-9(10)12(18)17-5-3-16(4-6-17)8-11(14)19/h1-2,7H,3-6,8H2,(H2,14,19)
InChIKeyRAJHABPLYGYFKJ-UHFFFAOYSA-N
MW282.34 g/mol
LogP0.26
Rot. Bonds3

About 2-[4-(3-fluoropyridine-4-carbonyl)piperazin-1-yl]ethanethioamide

2-[4-(3-fluoropyridine-4-carbonyl)piperazin-1-yl]ethanethioamide (PubChem CID 64948717) has the molecular formula C12H15FN4OS and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-[4-(3-fluoropyridine-4-carbonyl)piperazin-1-yl]ethanethioamide.

Molecular Properties

Compound Name2-[4-(3-fluoropyridine-4-carbonyl)piperazin-1-yl]ethanethioamide
PubChem CID64948717
Molecular FormulaC12H15FN4OS
Molecular Weight282.34 g/mol
Exact Mass282.10
IUPAC Name2-[4-(3-fluoropyridine-4-carbonyl)piperazin-1-yl]ethanethioamide
SMILESNC(=S)CN1CCN(C(=O)c2ccncc2F)CC1
InChIInChI=1S/C12H15FN4OS/c13-10-7-15-2-1-9(10)12(18)17-5-3-16(4-6-17)8-11(14)19/h1-2,7H,3-6,8H2,(H2,14,19)
InChIKeyRAJHABPLYGYFKJ-UHFFFAOYSA-N
XLogP0.26
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2,5-difluorobenzoyl)piperazin-1-yl]ethanethioamide
CID 63336111
(4-cyclopropylidenepiperidin-1-yl)-(3-fluoro-4-pyridinyl)methanone
CID 121184189
1-[4-(3-fluoropyridine-4-carbonyl)piperazin-1-yl]-2-methoxyethanone
CID 115646355
(3-fluoro-4-pyridinyl)-(4-hydroxypiperidin-1-yl)methanone
CID 64950699
2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]ethanethioamide
CID 63336063
(4-butan-2-ylpiperazin-1-yl)-(3-fluoro-4-pyridinyl)methanone
CID 105066571
2-[4-(2-fluoro-6-hydroxybenzoyl)piperazin-1-yl]ethanethioamide
CID 107014923
(3-fluoro-4-pyridinyl)-(4-hydroxyiminopiperidin-1-yl)methanone
CID 64950480
(3-fluoro-4-pyridinyl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 115646331
2-[4-(2,5-dihydroxybenzoyl)piperazin-1-yl]ethanethioamide
CID 107722116
[4-(ethylamino)piperidin-1-yl]-(3-fluoro-4-pyridinyl)methanone
CID 64950641
1-(3-fluoro-4-pyridinyl)-2-piperazin-1-ylethanone
CID 116559534

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-fluoropyridine-4-carbonyl)piperazin-1-yl]ethanethioamide?
The IUPAC name of 2-[4-(3-fluoropyridine-4-carbonyl)piperazin-1-yl]ethanethioamide (CID 64948717) is 2-[4-(3-fluoropyridine-4-carbonyl)piperazin-1-yl]ethanethioamide.
What is the SMILES notation for 2-[4-(3-fluoropyridine-4-carbonyl)piperazin-1-yl]ethanethioamide?
The canonical SMILES for 2-[4-(3-fluoropyridine-4-carbonyl)piperazin-1-yl]ethanethioamide is NC(=S)CN1CCN(C(=O)c2ccncc2F)CC1.
What is the InChIKey of 2-[4-(3-fluoropyridine-4-carbonyl)piperazin-1-yl]ethanethioamide?
The InChIKey is RAJHABPLYGYFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4OS/c13-10-7-15-2-1-9(10)12(18)17-5-3-16(4-6-17)8-11(14)19/h1-2,7H,3-6,8H2,(H2,14,19).
What are the key properties of 2-[4-(3-fluoropyridine-4-carbonyl)piperazin-1-yl]ethanethioamide?
2-[4-(3-fluoropyridine-4-carbonyl)piperazin-1-yl]ethanethioamide has a molecular weight of 282.34 g/mol, XLogP of 0.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-fluoropyridine-4-carbonyl)piperazin-1-yl]ethanethioamide is sourced from PubChem (CID 64948717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).