5-[2-(dimethylamino)ethyl]-4-(trifluoromethyl)-1H-pyridine-2-thione

C10H13F3N2S — CID 176690632

IUPAC5-[2-(dimethylamino)ethyl]-4-(trifluoromethyl)-1H-pyridine-2-thione
SMILESCN(C)CCc1c[nH]c(=S)cc1C(F)(F)F
InChIInChI=1S/C10H13F3N2S/c1-15(2)4-3-7-6-14-9(16)5-8(7)10(11,12)13/h5-6H,3-4H2,1-2H3,(H,14,16)
InChIKeyBEIFHWJHSVFNLN-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.87
Rot. Bonds3

About 5-[2-(dimethylamino)ethyl]-4-(trifluoromethyl)-1H-pyridine-2-thione

5-[2-(dimethylamino)ethyl]-4-(trifluoromethyl)-1H-pyridine-2-thione (PubChem CID 176690632) has the molecular formula C10H13F3N2S and a molecular weight of 250.29 g/mol. Its IUPAC name is 5-[2-(dimethylamino)ethyl]-4-(trifluoromethyl)-1H-pyridine-2-thione.

Molecular Properties

Compound Name5-[2-(dimethylamino)ethyl]-4-(trifluoromethyl)-1H-pyridine-2-thione
PubChem CID176690632
Molecular FormulaC10H13F3N2S
Molecular Weight250.29 g/mol
Exact Mass250.08
IUPAC Name5-[2-(dimethylamino)ethyl]-4-(trifluoromethyl)-1H-pyridine-2-thione
SMILESCN(C)CCc1c[nH]c(=S)cc1C(F)(F)F
InChIInChI=1S/C10H13F3N2S/c1-15(2)4-3-7-6-14-9(16)5-8(7)10(11,12)13/h5-6H,3-4H2,1-2H3,(H,14,16)
InChIKeyBEIFHWJHSVFNLN-UHFFFAOYSA-N
XLogP2.87
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.87
H-Bond Donors ≤ 51
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 5-[2-(dimethylamino)ethyl]-4-(trifluoromethyl)-1H-pyridine-2-thione?
The IUPAC name of 5-[2-(dimethylamino)ethyl]-4-(trifluoromethyl)-1H-pyridine-2-thione (CID 176690632) is 5-[2-(dimethylamino)ethyl]-4-(trifluoromethyl)-1H-pyridine-2-thione.
What is the SMILES notation for 5-[2-(dimethylamino)ethyl]-4-(trifluoromethyl)-1H-pyridine-2-thione?
The canonical SMILES for 5-[2-(dimethylamino)ethyl]-4-(trifluoromethyl)-1H-pyridine-2-thione is CN(C)CCc1c[nH]c(=S)cc1C(F)(F)F.
What is the InChIKey of 5-[2-(dimethylamino)ethyl]-4-(trifluoromethyl)-1H-pyridine-2-thione?
The InChIKey is BEIFHWJHSVFNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2S/c1-15(2)4-3-7-6-14-9(16)5-8(7)10(11,12)13/h5-6H,3-4H2,1-2H3,(H,14,16).
What are the key properties of 5-[2-(dimethylamino)ethyl]-4-(trifluoromethyl)-1H-pyridine-2-thione?
5-[2-(dimethylamino)ethyl]-4-(trifluoromethyl)-1H-pyridine-2-thione has a molecular weight of 250.29 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(dimethylamino)ethyl]-4-(trifluoromethyl)-1H-pyridine-2-thione is sourced from PubChem (CID 176690632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).