2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propanethioamide

C14H20FN3S — CID 63341656

IUPAC2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propanethioamide
SMILESCC(C(N)=S)N1CCN(Cc2cccc(F)c2)CC1
InChIInChI=1S/C14H20FN3S/c1-11(14(16)19)18-7-5-17(6-8-18)10-12-3-2-4-13(15)9-12/h2-4,9,11H,5-8,10H2,1H3,(H2,16,19)
InChIKeyNMVKIHIXTDGWJI-UHFFFAOYSA-N
MW281.40 g/mol
LogP1.62
Rot. Bonds4

About 2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propanethioamide

2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propanethioamide (PubChem CID 63341656) has the molecular formula C14H20FN3S and a molecular weight of 281.40 g/mol. Its IUPAC name is 2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propanethioamide.

Molecular Properties

Compound Name2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propanethioamide
PubChem CID63341656
Molecular FormulaC14H20FN3S
Molecular Weight281.40 g/mol
Exact Mass281.14
IUPAC Name2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propanethioamide
SMILESCC(C(N)=S)N1CCN(Cc2cccc(F)c2)CC1
InChIInChI=1S/C14H20FN3S/c1-11(14(16)19)18-7-5-17(6-8-18)10-12-3-2-4-13(15)9-12/h2-4,9,11H,5-8,10H2,1H3,(H2,16,19)
InChIKeyNMVKIHIXTDGWJI-UHFFFAOYSA-N
XLogP1.62
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 51.62
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-[(3-fluorophenyl)methyl]piperazin-1-yl]propanoic acid
CID 62310279
2-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]propanethioamide
CID 63341956
2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-methylpropanethioamide
CID 63342150
2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]propanethioamide
CID 63341528
2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]butan-1-amine
CID 63340356
2-[4-[(5-chloro-2-fluorophenyl)methyl]piperazin-1-yl]propanethioamide
CID 103046595
N-butan-2-yl-4-[(3-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 19574348
1-benzyl-4-[(3-fluorophenyl)methyl]piperazine
CID 764596
2-[4-(2-phenylethyl)piperazin-1-yl]propanethioamide
CID 63342094
(2S)-2-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]propanamide
CID 95587276
(2S)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 8721373
1-[(3-fluorophenyl)methyl]-4-(2-methoxyethyl)piperazine
CID 121458782

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propanethioamide?
The IUPAC name of 2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propanethioamide (CID 63341656) is 2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propanethioamide.
What is the SMILES notation for 2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propanethioamide?
The canonical SMILES for 2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propanethioamide is CC(C(N)=S)N1CCN(Cc2cccc(F)c2)CC1.
What is the InChIKey of 2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propanethioamide?
The InChIKey is NMVKIHIXTDGWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3S/c1-11(14(16)19)18-7-5-17(6-8-18)10-12-3-2-4-13(15)9-12/h2-4,9,11H,5-8,10H2,1H3,(H2,16,19).
What are the key properties of 2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propanethioamide?
2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propanethioamide has a molecular weight of 281.40 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propanethioamide is sourced from PubChem (CID 63341656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).