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

C9H8F3N3S — CID 79296017

IUPAC1-(3,3,3-trifluoropropyl)-3H-imidazo[4,5-c]pyridine-2-thione
SMILESFC(F)(F)CCn1c(=S)[nH]c2cnccc21
InChIInChI=1S/C9H8F3N3S/c10-9(11,12)2-4-15-7-1-3-13-5-6(7)14-8(15)16/h1,3,5H,2,4H2,(H,14,16)
InChIKeyNVBHFIWAKMFIKF-UHFFFAOYSA-N
MW247.24 g/mol
LogP3.05
Rot. Bonds2

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

1-(3,3,3-trifluoropropyl)-3H-imidazo[4,5-c]pyridine-2-thione (PubChem CID 79296017) has the molecular formula C9H8F3N3S and a molecular weight of 247.24 g/mol. Its IUPAC name is 1-(3,3,3-trifluoropropyl)-3H-imidazo[4,5-c]pyridine-2-thione.

Molecular Properties

Compound Name1-(3,3,3-trifluoropropyl)-3H-imidazo[4,5-c]pyridine-2-thione
PubChem CID79296017
Molecular FormulaC9H8F3N3S
Molecular Weight247.24 g/mol
Exact Mass247.04
IUPAC Name1-(3,3,3-trifluoropropyl)-3H-imidazo[4,5-c]pyridine-2-thione
SMILESFC(F)(F)CCn1c(=S)[nH]c2cnccc21
InChIInChI=1S/C9H8F3N3S/c10-9(11,12)2-4-15-7-1-3-13-5-6(7)14-8(15)16/h1,3,5H,2,4H2,(H,14,16)
InChIKeyNVBHFIWAKMFIKF-UHFFFAOYSA-N
XLogP3.05
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.24
LogP ≤ 53.05
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-(3,3,3-trifluoropropyl)-3H-imidazo[4,5-c]pyridine-2-thione?
The IUPAC name of 1-(3,3,3-trifluoropropyl)-3H-imidazo[4,5-c]pyridine-2-thione (CID 79296017) is 1-(3,3,3-trifluoropropyl)-3H-imidazo[4,5-c]pyridine-2-thione.
What is the SMILES notation for 1-(3,3,3-trifluoropropyl)-3H-imidazo[4,5-c]pyridine-2-thione?
The canonical SMILES for 1-(3,3,3-trifluoropropyl)-3H-imidazo[4,5-c]pyridine-2-thione is FC(F)(F)CCn1c(=S)[nH]c2cnccc21.
What is the InChIKey of 1-(3,3,3-trifluoropropyl)-3H-imidazo[4,5-c]pyridine-2-thione?
The InChIKey is NVBHFIWAKMFIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N3S/c10-9(11,12)2-4-15-7-1-3-13-5-6(7)14-8(15)16/h1,3,5H,2,4H2,(H,14,16).
What are the key properties of 1-(3,3,3-trifluoropropyl)-3H-imidazo[4,5-c]pyridine-2-thione?
1-(3,3,3-trifluoropropyl)-3H-imidazo[4,5-c]pyridine-2-thione has a molecular weight of 247.24 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3,3-trifluoropropyl)-3H-imidazo[4,5-c]pyridine-2-thione is sourced from PubChem (CID 79296017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).