3-(3,3,3-trifluoropropyl)-1H-imidazole-2-thione

C6H7F3N2S — CID 63227229

IUPAC3-(3,3,3-trifluoropropyl)-1H-imidazole-2-thione
SMILESFC(F)(F)CCn1cc[nH]c1=S
InChIInChI=1S/C6H7F3N2S/c7-6(8,9)1-3-11-4-2-10-5(11)12/h2,4H,1,3H2,(H,10,12)
InChIKeyQZNVQAHSZZCAJT-UHFFFAOYSA-N
MW196.20 g/mol
LogP2.50
Rot. Bonds2

About 3-(3,3,3-trifluoropropyl)-1H-imidazole-2-thione

3-(3,3,3-trifluoropropyl)-1H-imidazole-2-thione (PubChem CID 63227229) has the molecular formula C6H7F3N2S and a molecular weight of 196.20 g/mol. Its IUPAC name is 3-(3,3,3-trifluoropropyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(3,3,3-trifluoropropyl)-1H-imidazole-2-thione
PubChem CID63227229
Molecular FormulaC6H7F3N2S
Molecular Weight196.20 g/mol
Exact Mass196.03
IUPAC Name3-(3,3,3-trifluoropropyl)-1H-imidazole-2-thione
SMILESFC(F)(F)CCn1cc[nH]c1=S
InChIInChI=1S/C6H7F3N2S/c7-6(8,9)1-3-11-4-2-10-5(11)12/h2,4H,1,3H2,(H,10,12)
InChIKeyQZNVQAHSZZCAJT-UHFFFAOYSA-N
XLogP2.50
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 52.50
H-Bond Donors ≤ 51
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-(3,3,3-trifluoropropyl)-1H-imidazole-2-thione?
The IUPAC name of 3-(3,3,3-trifluoropropyl)-1H-imidazole-2-thione (CID 63227229) is 3-(3,3,3-trifluoropropyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(3,3,3-trifluoropropyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-(3,3,3-trifluoropropyl)-1H-imidazole-2-thione is FC(F)(F)CCn1cc[nH]c1=S.
What is the InChIKey of 3-(3,3,3-trifluoropropyl)-1H-imidazole-2-thione?
The InChIKey is QZNVQAHSZZCAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3N2S/c7-6(8,9)1-3-11-4-2-10-5(11)12/h2,4H,1,3H2,(H,10,12).
What are the key properties of 3-(3,3,3-trifluoropropyl)-1H-imidazole-2-thione?
3-(3,3,3-trifluoropropyl)-1H-imidazole-2-thione has a molecular weight of 196.20 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3,3-trifluoropropyl)-1H-imidazole-2-thione is sourced from PubChem (CID 63227229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).