1-[4-fluoro-3-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]pyridine-2-thione

C13H7F4N3S — CID 79269865

IUPAC1-[4-fluoro-3-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]pyridine-2-thione
SMILESFc1ccc(-n2c(=S)[nH]c3cnccc32)cc1C(F)(F)F
InChIInChI=1S/C13H7F4N3S/c14-9-2-1-7(5-8(9)13(15,16)17)20-11-3-4-18-6-10(11)19-12(20)21/h1-6H,(H,19,21)
InChIKeySHBBYMKJBZGTSI-UHFFFAOYSA-N
MW313.28 g/mol
LogP4.24
Rot. Bonds1

About 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]pyridine-2-thione

1-[4-fluoro-3-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]pyridine-2-thione (PubChem CID 79269865) has the molecular formula C13H7F4N3S and a molecular weight of 313.28 g/mol. Its IUPAC name is 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]pyridine-2-thione.

Molecular Properties

Compound Name1-[4-fluoro-3-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]pyridine-2-thione
PubChem CID79269865
Molecular FormulaC13H7F4N3S
Molecular Weight313.28 g/mol
Exact Mass313.03
IUPAC Name1-[4-fluoro-3-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]pyridine-2-thione
SMILESFc1ccc(-n2c(=S)[nH]c3cnccc32)cc1C(F)(F)F
InChIInChI=1S/C13H7F4N3S/c14-9-2-1-7(5-8(9)13(15,16)17)20-11-3-4-18-6-10(11)19-12(20)21/h1-6H,(H,19,21)
InChIKeySHBBYMKJBZGTSI-UHFFFAOYSA-N
XLogP4.24
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]pyridine-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]pyridine-2-thione?
The IUPAC name of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]pyridine-2-thione (CID 79269865) is 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]pyridine-2-thione.
What is the SMILES notation for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]pyridine-2-thione?
The canonical SMILES for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]pyridine-2-thione is Fc1ccc(-n2c(=S)[nH]c3cnccc32)cc1C(F)(F)F.
What is the InChIKey of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]pyridine-2-thione?
The InChIKey is SHBBYMKJBZGTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F4N3S/c14-9-2-1-7(5-8(9)13(15,16)17)20-11-3-4-18-6-10(11)19-12(20)21/h1-6H,(H,19,21).
What are the key properties of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]pyridine-2-thione?
1-[4-fluoro-3-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]pyridine-2-thione has a molecular weight of 313.28 g/mol, XLogP of 4.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3H-imidazo[4,5-c]pyridine-2-thione is sourced from PubChem (CID 79269865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).