1-[2-(2,2,2-trifluoroethoxy)ethyl]-3H-imidazo[4,5-c]pyridine-2-thione

C10H10F3N3OS — CID 79296018

IUPAC1-[2-(2,2,2-trifluoroethoxy)ethyl]-3H-imidazo[4,5-c]pyridine-2-thione
SMILESFC(F)(F)COCCn1c(=S)[nH]c2cnccc21
InChIInChI=1S/C10H10F3N3OS/c11-10(12,13)6-17-4-3-16-8-1-2-14-5-7(8)15-9(16)18/h1-2,5H,3-4,6H2,(H,15,18)
InChIKeyDORYJFZGIFYVBA-UHFFFAOYSA-N
MW277.27 g/mol
LogP2.67
Rot. Bonds4

About 1-[2-(2,2,2-trifluoroethoxy)ethyl]-3H-imidazo[4,5-c]pyridine-2-thione

1-[2-(2,2,2-trifluoroethoxy)ethyl]-3H-imidazo[4,5-c]pyridine-2-thione (PubChem CID 79296018) has the molecular formula C10H10F3N3OS and a molecular weight of 277.27 g/mol. Its IUPAC name is 1-[2-(2,2,2-trifluoroethoxy)ethyl]-3H-imidazo[4,5-c]pyridine-2-thione.

Molecular Properties

Compound Name1-[2-(2,2,2-trifluoroethoxy)ethyl]-3H-imidazo[4,5-c]pyridine-2-thione
PubChem CID79296018
Molecular FormulaC10H10F3N3OS
Molecular Weight277.27 g/mol
Exact Mass277.05
IUPAC Name1-[2-(2,2,2-trifluoroethoxy)ethyl]-3H-imidazo[4,5-c]pyridine-2-thione
SMILESFC(F)(F)COCCn1c(=S)[nH]c2cnccc21
InChIInChI=1S/C10H10F3N3OS/c11-10(12,13)6-17-4-3-16-8-1-2-14-5-7(8)15-9(16)18/h1-2,5H,3-4,6H2,(H,15,18)
InChIKeyDORYJFZGIFYVBA-UHFFFAOYSA-N
XLogP2.67
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.27
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,2,2-trifluoroethoxy)ethyl]-3H-imidazo[4,5-c]pyridine-2-thione?
The IUPAC name of 1-[2-(2,2,2-trifluoroethoxy)ethyl]-3H-imidazo[4,5-c]pyridine-2-thione (CID 79296018) is 1-[2-(2,2,2-trifluoroethoxy)ethyl]-3H-imidazo[4,5-c]pyridine-2-thione.
What is the SMILES notation for 1-[2-(2,2,2-trifluoroethoxy)ethyl]-3H-imidazo[4,5-c]pyridine-2-thione?
The canonical SMILES for 1-[2-(2,2,2-trifluoroethoxy)ethyl]-3H-imidazo[4,5-c]pyridine-2-thione is FC(F)(F)COCCn1c(=S)[nH]c2cnccc21.
What is the InChIKey of 1-[2-(2,2,2-trifluoroethoxy)ethyl]-3H-imidazo[4,5-c]pyridine-2-thione?
The InChIKey is DORYJFZGIFYVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N3OS/c11-10(12,13)6-17-4-3-16-8-1-2-14-5-7(8)15-9(16)18/h1-2,5H,3-4,6H2,(H,15,18).
What are the key properties of 1-[2-(2,2,2-trifluoroethoxy)ethyl]-3H-imidazo[4,5-c]pyridine-2-thione?
1-[2-(2,2,2-trifluoroethoxy)ethyl]-3H-imidazo[4,5-c]pyridine-2-thione has a molecular weight of 277.27 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2,2-trifluoroethoxy)ethyl]-3H-imidazo[4,5-c]pyridine-2-thione is sourced from PubChem (CID 79296018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).