2-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]ethanethioamide

C13H17F2N3S — CID 114930224

IUPAC2-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]ethanethioamide
SMILESNC(=S)CN1CCN(Cc2c(F)cccc2F)CC1
InChIInChI=1S/C13H17F2N3S/c14-11-2-1-3-12(15)10(11)8-17-4-6-18(7-5-17)9-13(16)19/h1-3H,4-9H2,(H2,16,19)
InChIKeySLOJXQNYRVCBAQ-UHFFFAOYSA-N
MW285.36 g/mol
LogP1.37
Rot. Bonds4

About 2-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]ethanethioamide

2-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]ethanethioamide (PubChem CID 114930224) has the molecular formula C13H17F2N3S and a molecular weight of 285.36 g/mol. Its IUPAC name is 2-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]ethanethioamide.

Molecular Properties

Compound Name2-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]ethanethioamide
PubChem CID114930224
Molecular FormulaC13H17F2N3S
Molecular Weight285.36 g/mol
Exact Mass285.11
IUPAC Name2-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]ethanethioamide
SMILESNC(=S)CN1CCN(Cc2c(F)cccc2F)CC1
InChIInChI=1S/C13H17F2N3S/c14-11-2-1-3-12(15)10(11)8-17-4-6-18(7-5-17)9-13(16)19/h1-3H,4-9H2,(H2,16,19)
InChIKeySLOJXQNYRVCBAQ-UHFFFAOYSA-N
XLogP1.37
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]ethanethioamide?
The IUPAC name of 2-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]ethanethioamide (CID 114930224) is 2-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]ethanethioamide.
What is the SMILES notation for 2-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]ethanethioamide?
The canonical SMILES for 2-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]ethanethioamide is NC(=S)CN1CCN(Cc2c(F)cccc2F)CC1.
What is the InChIKey of 2-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]ethanethioamide?
The InChIKey is SLOJXQNYRVCBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3S/c14-11-2-1-3-12(15)10(11)8-17-4-6-18(7-5-17)9-13(16)19/h1-3H,4-9H2,(H2,16,19).
What are the key properties of 2-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]ethanethioamide?
2-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]ethanethioamide has a molecular weight of 285.36 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]ethanethioamide is sourced from PubChem (CID 114930224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).