3-methyl-4-(trifluoromethyl)-1H-imidazole-2-thione

C5H5F3N2S — CID 148942059

IUPAC3-methyl-4-(trifluoromethyl)-1H-imidazole-2-thione
SMILESCn1c(C(F)(F)F)c[nH]c1=S
InChIInChI=1S/C5H5F3N2S/c1-10-3(5(6,7)8)2-9-4(10)11/h2H,1H3,(H,9,11)
InChIKeyPOCJBCIIFCFFRF-UHFFFAOYSA-N
MW182.17 g/mol
LogP2.10
Rot. Bonds

About 3-methyl-4-(trifluoromethyl)-1H-imidazole-2-thione

3-methyl-4-(trifluoromethyl)-1H-imidazole-2-thione (PubChem CID 148942059) has the molecular formula C5H5F3N2S and a molecular weight of 182.17 g/mol. Its IUPAC name is 3-methyl-4-(trifluoromethyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-methyl-4-(trifluoromethyl)-1H-imidazole-2-thione
PubChem CID148942059
Molecular FormulaC5H5F3N2S
Molecular Weight182.17 g/mol
Exact Mass182.01
IUPAC Name3-methyl-4-(trifluoromethyl)-1H-imidazole-2-thione
SMILESCn1c(C(F)(F)F)c[nH]c1=S
InChIInChI=1S/C5H5F3N2S/c1-10-3(5(6,7)8)2-9-4(10)11/h2H,1H3,(H,9,11)
InChIKeyPOCJBCIIFCFFRF-UHFFFAOYSA-N
XLogP2.10
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 52.10
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-methyl-4-(trifluoromethyl)-1H-imidazole-2-thione?
The IUPAC name of 3-methyl-4-(trifluoromethyl)-1H-imidazole-2-thione (CID 148942059) is 3-methyl-4-(trifluoromethyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-methyl-4-(trifluoromethyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-methyl-4-(trifluoromethyl)-1H-imidazole-2-thione is Cn1c(C(F)(F)F)c[nH]c1=S.
What is the InChIKey of 3-methyl-4-(trifluoromethyl)-1H-imidazole-2-thione?
The InChIKey is POCJBCIIFCFFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3N2S/c1-10-3(5(6,7)8)2-9-4(10)11/h2H,1H3,(H,9,11).
What are the key properties of 3-methyl-4-(trifluoromethyl)-1H-imidazole-2-thione?
3-methyl-4-(trifluoromethyl)-1H-imidazole-2-thione has a molecular weight of 182.17 g/mol, XLogP of 2.10, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(trifluoromethyl)-1H-imidazole-2-thione is sourced from PubChem (CID 148942059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).