2-[(2,6-difluoro-4-pyridinyl)methylamino]ethanethiol

C8H10F2N2S — CID 54007590

IUPAC2-[(2,6-difluoro-4-pyridinyl)methylamino]ethanethiol
SMILESFc1cc(CNCCS)cc(F)n1
InChIInChI=1S/C8H10F2N2S/c9-7-3-6(4-8(10)12-7)5-11-1-2-13/h3-4,11,13H,1-2,5H2
InChIKeyKPZOONOZJZFBIE-UHFFFAOYSA-N
MW204.25 g/mol
LogP1.38
Rot. Bonds4

About 2-[(2,6-difluoro-4-pyridinyl)methylamino]ethanethiol

2-[(2,6-difluoro-4-pyridinyl)methylamino]ethanethiol (PubChem CID 54007590) has the molecular formula C8H10F2N2S and a molecular weight of 204.25 g/mol. Its IUPAC name is 2-[(2,6-difluoro-4-pyridinyl)methylamino]ethanethiol.

Molecular Properties

Compound Name2-[(2,6-difluoro-4-pyridinyl)methylamino]ethanethiol
PubChem CID54007590
Molecular FormulaC8H10F2N2S
Molecular Weight204.25 g/mol
Exact Mass204.05
IUPAC Name2-[(2,6-difluoro-4-pyridinyl)methylamino]ethanethiol
SMILESFc1cc(CNCCS)cc(F)n1
InChIInChI=1S/C8H10F2N2S/c9-7-3-6(4-8(10)12-7)5-11-1-2-13/h3-4,11,13H,1-2,5H2
InChIKeyKPZOONOZJZFBIE-UHFFFAOYSA-N
XLogP1.38
TPSA24.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[(4-fluorophenyl)methylamino]ethanethiol
CID 83960596
2-[[4-amino-6-[(2-sulfanylethylamino)methyl]-2-pyridinyl]methylamino]ethanethiol
CID 102422735
2-[(2,5-difluorophenyl)methylamino]ethanethiol
CID 115223933
2-[(4-methoxyphenyl)methylamino]ethanethiol
CID 14306201
2-[(4-methylphenyl)methylamino]ethanethiol
CID 14306202
2-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]ethanethiol
CID 115224002
2-[(4-propylphenyl)methylamino]ethanethiol
CID 115223914
2-(1H-pyrrol-3-ylmethylamino)ethanethiol
CID 115223957
2-(3H-benzimidazol-5-ylmethylamino)ethanethiol
CID 115223998
2-(pyridin-3-ylmethylamino)ethanethiol;3-(pyridin-3-ylmethylamino)propane-1-thiol
CID 160887508
2-[(2,4,6-trimethylphenyl)methylamino]ethanethiol
CID 115223927
N-[[4-[[(4,6-difluoropyrimidin-2-yl)amino]methyl]phenyl]methyl]-4,6-difluoropyrimidin-2-amine
CID 58757240

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-difluoro-4-pyridinyl)methylamino]ethanethiol?
The IUPAC name of 2-[(2,6-difluoro-4-pyridinyl)methylamino]ethanethiol (CID 54007590) is 2-[(2,6-difluoro-4-pyridinyl)methylamino]ethanethiol.
What is the SMILES notation for 2-[(2,6-difluoro-4-pyridinyl)methylamino]ethanethiol?
The canonical SMILES for 2-[(2,6-difluoro-4-pyridinyl)methylamino]ethanethiol is Fc1cc(CNCCS)cc(F)n1.
What is the InChIKey of 2-[(2,6-difluoro-4-pyridinyl)methylamino]ethanethiol?
The InChIKey is KPZOONOZJZFBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F2N2S/c9-7-3-6(4-8(10)12-7)5-11-1-2-13/h3-4,11,13H,1-2,5H2.
What are the key properties of 2-[(2,6-difluoro-4-pyridinyl)methylamino]ethanethiol?
2-[(2,6-difluoro-4-pyridinyl)methylamino]ethanethiol has a molecular weight of 204.25 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-difluoro-4-pyridinyl)methylamino]ethanethiol is sourced from PubChem (CID 54007590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).