2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]propanethioamide

C14H19F2N3S — CID 63341957

IUPAC2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]propanethioamide
SMILESCC(C(N)=S)N1CCN(Cc2ccc(F)cc2F)CC1
InChIInChI=1S/C14H19F2N3S/c1-10(14(17)20)19-6-4-18(5-7-19)9-11-2-3-12(15)8-13(11)16/h2-3,8,10H,4-7,9H2,1H3,(H2,17,20)
InChIKeyFBNRANNMOBDXNB-UHFFFAOYSA-N
MW299.39 g/mol
LogP1.76
Rot. Bonds4

About 2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]propanethioamide

2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]propanethioamide (PubChem CID 63341957) has the molecular formula C14H19F2N3S and a molecular weight of 299.39 g/mol. Its IUPAC name is 2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]propanethioamide.

Molecular Properties

Compound Name2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]propanethioamide
PubChem CID63341957
Molecular FormulaC14H19F2N3S
Molecular Weight299.39 g/mol
Exact Mass299.13
IUPAC Name2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]propanethioamide
SMILESCC(C(N)=S)N1CCN(Cc2ccc(F)cc2F)CC1
InChIInChI=1S/C14H19F2N3S/c1-10(14(17)20)19-6-4-18(5-7-19)9-11-2-3-12(15)8-13(11)16/h2-3,8,10H,4-7,9H2,1H3,(H2,17,20)
InChIKeyFBNRANNMOBDXNB-UHFFFAOYSA-N
XLogP1.76
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 51.76
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-[(5-chloro-2-fluorophenyl)methyl]piperazin-1-yl]propanethioamide
CID 103046595
2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]propan-1-amine
CID 63339468
2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propanethioamide
CID 63341656
3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 43585283
1-[(2,4-difluorophenyl)methyl]-4-methylpiperazine
CID 763846
2-[4-[(4-fluoro-2-methylphenyl)methyl]piperazin-1-yl]butanethioamide
CID 114345948
4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-fluorobenzenecarbothioamide
CID 62772277
2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]ethanamine
CID 55218660
2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]ethanol
CID 2057631
3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]aniline
CID 64770609
2-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]propanethioamide
CID 63341956
2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]propanethioamide
CID 63341528

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]propanethioamide?
The IUPAC name of 2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]propanethioamide (CID 63341957) is 2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]propanethioamide.
What is the SMILES notation for 2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]propanethioamide?
The canonical SMILES for 2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]propanethioamide is CC(C(N)=S)N1CCN(Cc2ccc(F)cc2F)CC1.
What is the InChIKey of 2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]propanethioamide?
The InChIKey is FBNRANNMOBDXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N3S/c1-10(14(17)20)19-6-4-18(5-7-19)9-11-2-3-12(15)8-13(11)16/h2-3,8,10H,4-7,9H2,1H3,(H2,17,20).
What are the key properties of 2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]propanethioamide?
2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]propanethioamide has a molecular weight of 299.39 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]propanethioamide is sourced from PubChem (CID 63341957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).