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

C14H10F3N3S — CID 79270338

IUPAC1-[[2-(trifluoromethyl)phenyl]methyl]-3H-imidazo[4,5-c]pyridine-2-thione
SMILESFC(F)(F)c1ccccc1Cn1c(=S)[nH]c2cnccc21
InChIInChI=1S/C14H10F3N3S/c15-14(16,17)10-4-2-1-3-9(10)8-20-12-5-6-18-7-11(12)19-13(20)21/h1-7H,8H2,(H,19,21)
InChIKeyPJAMDPQKWXGSKT-UHFFFAOYSA-N
MW309.32 g/mol
LogP4.16
Rot. Bonds2

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

1-[[2-(trifluoromethyl)phenyl]methyl]-3H-imidazo[4,5-c]pyridine-2-thione (PubChem CID 79270338) has the molecular formula C14H10F3N3S and a molecular weight of 309.32 g/mol. Its IUPAC name is 1-[[2-(trifluoromethyl)phenyl]methyl]-3H-imidazo[4,5-c]pyridine-2-thione.

Molecular Properties

Compound Name1-[[2-(trifluoromethyl)phenyl]methyl]-3H-imidazo[4,5-c]pyridine-2-thione
PubChem CID79270338
Molecular FormulaC14H10F3N3S
Molecular Weight309.32 g/mol
Exact Mass309.05
IUPAC Name1-[[2-(trifluoromethyl)phenyl]methyl]-3H-imidazo[4,5-c]pyridine-2-thione
SMILESFC(F)(F)c1ccccc1Cn1c(=S)[nH]c2cnccc21
InChIInChI=1S/C14H10F3N3S/c15-14(16,17)10-4-2-1-3-9(10)8-20-12-5-6-18-7-11(12)19-13(20)21/h1-7H,8H2,(H,19,21)
InChIKeyPJAMDPQKWXGSKT-UHFFFAOYSA-N
XLogP4.16
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-[[2-(trifluoromethyl)phenyl]methyl]-3H-imidazo[4,5-c]pyridine-2-thione?
The IUPAC name of 1-[[2-(trifluoromethyl)phenyl]methyl]-3H-imidazo[4,5-c]pyridine-2-thione (CID 79270338) is 1-[[2-(trifluoromethyl)phenyl]methyl]-3H-imidazo[4,5-c]pyridine-2-thione.
What is the SMILES notation for 1-[[2-(trifluoromethyl)phenyl]methyl]-3H-imidazo[4,5-c]pyridine-2-thione?
The canonical SMILES for 1-[[2-(trifluoromethyl)phenyl]methyl]-3H-imidazo[4,5-c]pyridine-2-thione is FC(F)(F)c1ccccc1Cn1c(=S)[nH]c2cnccc21.
What is the InChIKey of 1-[[2-(trifluoromethyl)phenyl]methyl]-3H-imidazo[4,5-c]pyridine-2-thione?
The InChIKey is PJAMDPQKWXGSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3S/c15-14(16,17)10-4-2-1-3-9(10)8-20-12-5-6-18-7-11(12)19-13(20)21/h1-7H,8H2,(H,19,21).
What are the key properties of 1-[[2-(trifluoromethyl)phenyl]methyl]-3H-imidazo[4,5-c]pyridine-2-thione?
1-[[2-(trifluoromethyl)phenyl]methyl]-3H-imidazo[4,5-c]pyridine-2-thione has a molecular weight of 309.32 g/mol, XLogP of 4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(trifluoromethyl)phenyl]methyl]-3H-imidazo[4,5-c]pyridine-2-thione is sourced from PubChem (CID 79270338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).