3-(1,1,1-trifluoropropan-2-yl)-1H-imidazole-2-thione

C6H7F3N2S — CID 127006746

IUPAC3-(1,1,1-trifluoropropan-2-yl)-1H-imidazole-2-thione
SMILESCC(n1cc[nH]c1=S)C(F)(F)F
InChIInChI=1S/C6H7F3N2S/c1-4(6(7,8)9)11-3-2-10-5(11)12/h2-4H,1H3,(H,10,12)
InChIKeyFZWBGTBFHLHODA-UHFFFAOYSA-N
MW196.20 g/mol
LogP2.67
Rot. Bonds1

About 3-(1,1,1-trifluoropropan-2-yl)-1H-imidazole-2-thione

3-(1,1,1-trifluoropropan-2-yl)-1H-imidazole-2-thione (PubChem CID 127006746) has the molecular formula C6H7F3N2S and a molecular weight of 196.20 g/mol. Its IUPAC name is 3-(1,1,1-trifluoropropan-2-yl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(1,1,1-trifluoropropan-2-yl)-1H-imidazole-2-thione
PubChem CID127006746
Molecular FormulaC6H7F3N2S
Molecular Weight196.20 g/mol
Exact Mass196.03
IUPAC Name3-(1,1,1-trifluoropropan-2-yl)-1H-imidazole-2-thione
SMILESCC(n1cc[nH]c1=S)C(F)(F)F
InChIInChI=1S/C6H7F3N2S/c1-4(6(7,8)9)11-3-2-10-5(11)12/h2-4H,1H3,(H,10,12)
InChIKeyFZWBGTBFHLHODA-UHFFFAOYSA-N
XLogP2.67
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 52.67
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-(1,1,1-trifluoropropan-2-yl)-1H-imidazole-2-thione?
The IUPAC name of 3-(1,1,1-trifluoropropan-2-yl)-1H-imidazole-2-thione (CID 127006746) is 3-(1,1,1-trifluoropropan-2-yl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(1,1,1-trifluoropropan-2-yl)-1H-imidazole-2-thione?
The canonical SMILES for 3-(1,1,1-trifluoropropan-2-yl)-1H-imidazole-2-thione is CC(n1cc[nH]c1=S)C(F)(F)F.
What is the InChIKey of 3-(1,1,1-trifluoropropan-2-yl)-1H-imidazole-2-thione?
The InChIKey is FZWBGTBFHLHODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3N2S/c1-4(6(7,8)9)11-3-2-10-5(11)12/h2-4H,1H3,(H,10,12).
What are the key properties of 3-(1,1,1-trifluoropropan-2-yl)-1H-imidazole-2-thione?
3-(1,1,1-trifluoropropan-2-yl)-1H-imidazole-2-thione has a molecular weight of 196.20 g/mol, XLogP of 2.67, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,1-trifluoropropan-2-yl)-1H-imidazole-2-thione is sourced from PubChem (CID 127006746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).