3-amino-4-(trifluoromethyl)-1H-pyridine-2-thione

C6H5F3N2S — CID 131115850

IUPAC3-amino-4-(trifluoromethyl)-1H-pyridine-2-thione
SMILESNc1c(C(F)(F)F)cc[nH]c1=S
InChIInChI=1S/C6H5F3N2S/c7-6(8,9)3-1-2-11-5(12)4(3)10/h1-2H,10H2,(H,11,12)
InChIKeyIYXLUYPMDCVLBZ-UHFFFAOYSA-N
MW194.18 g/mol
LogP2.35
Rot. Bonds

About 3-amino-4-(trifluoromethyl)-1H-pyridine-2-thione

3-amino-4-(trifluoromethyl)-1H-pyridine-2-thione (PubChem CID 131115850) has the molecular formula C6H5F3N2S and a molecular weight of 194.18 g/mol. Its IUPAC name is 3-amino-4-(trifluoromethyl)-1H-pyridine-2-thione.

Molecular Properties

Compound Name3-amino-4-(trifluoromethyl)-1H-pyridine-2-thione
PubChem CID131115850
Molecular FormulaC6H5F3N2S
Molecular Weight194.18 g/mol
Exact Mass194.01
IUPAC Name3-amino-4-(trifluoromethyl)-1H-pyridine-2-thione
SMILESNc1c(C(F)(F)F)cc[nH]c1=S
InChIInChI=1S/C6H5F3N2S/c7-6(8,9)3-1-2-11-5(12)4(3)10/h1-2H,10H2,(H,11,12)
InChIKeyIYXLUYPMDCVLBZ-UHFFFAOYSA-N
XLogP2.35
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.18
LogP ≤ 52.35
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-amino-4-(trifluoromethyl)-1H-pyridine-2-thione?
The IUPAC name of 3-amino-4-(trifluoromethyl)-1H-pyridine-2-thione (CID 131115850) is 3-amino-4-(trifluoromethyl)-1H-pyridine-2-thione.
What is the SMILES notation for 3-amino-4-(trifluoromethyl)-1H-pyridine-2-thione?
The canonical SMILES for 3-amino-4-(trifluoromethyl)-1H-pyridine-2-thione is Nc1c(C(F)(F)F)cc[nH]c1=S.
What is the InChIKey of 3-amino-4-(trifluoromethyl)-1H-pyridine-2-thione?
The InChIKey is IYXLUYPMDCVLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N2S/c7-6(8,9)3-1-2-11-5(12)4(3)10/h1-2H,10H2,(H,11,12).
What are the key properties of 3-amino-4-(trifluoromethyl)-1H-pyridine-2-thione?
3-amino-4-(trifluoromethyl)-1H-pyridine-2-thione has a molecular weight of 194.18 g/mol, XLogP of 2.35, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(trifluoromethyl)-1H-pyridine-2-thione is sourced from PubChem (CID 131115850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).