3-[(1S)-1-amino-3,3,3-trifluoropropyl]-1H-pyridine-2-thione

C8H9F3N2S — CID 130632135

IUPAC3-[(1S)-1-amino-3,3,3-trifluoropropyl]-1H-pyridine-2-thione
SMILESN[C@@H](CC(F)(F)F)c1ccc[nH]c1=S
InChIInChI=1S/C8H9F3N2S/c9-8(10,11)4-6(12)5-2-1-3-13-7(5)14/h1-3,6H,4,12H2,(H,13,14)/t6-/m0/s1
InChIKeyHBOTUACPENKZBB-LURJTMIESA-N
MW222.24 g/mol
LogP2.70
Rot. Bonds2

About 3-[(1S)-1-amino-3,3,3-trifluoropropyl]-1H-pyridine-2-thione

3-[(1S)-1-amino-3,3,3-trifluoropropyl]-1H-pyridine-2-thione (PubChem CID 130632135) has the molecular formula C8H9F3N2S and a molecular weight of 222.24 g/mol. Its IUPAC name is 3-[(1S)-1-amino-3,3,3-trifluoropropyl]-1H-pyridine-2-thione.

Molecular Properties

Compound Name3-[(1S)-1-amino-3,3,3-trifluoropropyl]-1H-pyridine-2-thione
PubChem CID130632135
Molecular FormulaC8H9F3N2S
Molecular Weight222.24 g/mol
Exact Mass222.04
IUPAC Name3-[(1S)-1-amino-3,3,3-trifluoropropyl]-1H-pyridine-2-thione
SMILESN[C@@H](CC(F)(F)F)c1ccc[nH]c1=S
InChIInChI=1S/C8H9F3N2S/c9-8(10,11)4-6(12)5-2-1-3-13-7(5)14/h1-3,6H,4,12H2,(H,13,14)/t6-/m0/s1
InChIKeyHBOTUACPENKZBB-LURJTMIESA-N
XLogP2.70
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 3-[(1S)-1-amino-3,3,3-trifluoropropyl]-1H-pyridine-2-thione?
The IUPAC name of 3-[(1S)-1-amino-3,3,3-trifluoropropyl]-1H-pyridine-2-thione (CID 130632135) is 3-[(1S)-1-amino-3,3,3-trifluoropropyl]-1H-pyridine-2-thione.
What is the SMILES notation for 3-[(1S)-1-amino-3,3,3-trifluoropropyl]-1H-pyridine-2-thione?
The canonical SMILES for 3-[(1S)-1-amino-3,3,3-trifluoropropyl]-1H-pyridine-2-thione is N[C@@H](CC(F)(F)F)c1ccc[nH]c1=S.
What is the InChIKey of 3-[(1S)-1-amino-3,3,3-trifluoropropyl]-1H-pyridine-2-thione?
The InChIKey is HBOTUACPENKZBB-LURJTMIESA-N. The full InChI is InChI=1S/C8H9F3N2S/c9-8(10,11)4-6(12)5-2-1-3-13-7(5)14/h1-3,6H,4,12H2,(H,13,14)/t6-/m0/s1.
What are the key properties of 3-[(1S)-1-amino-3,3,3-trifluoropropyl]-1H-pyridine-2-thione?
3-[(1S)-1-amino-3,3,3-trifluoropropyl]-1H-pyridine-2-thione has a molecular weight of 222.24 g/mol, XLogP of 2.70, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-amino-3,3,3-trifluoropropyl]-1H-pyridine-2-thione is sourced from PubChem (CID 130632135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).