4-methyl-3-(2,4,5-trifluorophenyl)-1H-imidazole-2-thione

C10H7F3N2S — CID 81335681

IUPAC4-methyl-3-(2,4,5-trifluorophenyl)-1H-imidazole-2-thione
SMILESCc1c[nH]c(=S)n1-c1cc(F)c(F)cc1F
InChIInChI=1S/C10H7F3N2S/c1-5-4-14-10(16)15(5)9-3-7(12)6(11)2-8(9)13/h2-4H,1H3,(H,14,16)
InChIKeyULNXNFSNGVELOF-UHFFFAOYSA-N
MW244.24 g/mol
LogP3.26
Rot. Bonds1

About 4-methyl-3-(2,4,5-trifluorophenyl)-1H-imidazole-2-thione

4-methyl-3-(2,4,5-trifluorophenyl)-1H-imidazole-2-thione (PubChem CID 81335681) has the molecular formula C10H7F3N2S and a molecular weight of 244.24 g/mol. Its IUPAC name is 4-methyl-3-(2,4,5-trifluorophenyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-methyl-3-(2,4,5-trifluorophenyl)-1H-imidazole-2-thione
PubChem CID81335681
Molecular FormulaC10H7F3N2S
Molecular Weight244.24 g/mol
Exact Mass244.03
IUPAC Name4-methyl-3-(2,4,5-trifluorophenyl)-1H-imidazole-2-thione
SMILESCc1c[nH]c(=S)n1-c1cc(F)c(F)cc1F
InChIInChI=1S/C10H7F3N2S/c1-5-4-14-10(16)15(5)9-3-7(12)6(11)2-8(9)13/h2-4H,1H3,(H,14,16)
InChIKeyULNXNFSNGVELOF-UHFFFAOYSA-N
XLogP3.26
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2,4,5-trifluorophenyl)-1H-imidazole-2-thione?
The IUPAC name of 4-methyl-3-(2,4,5-trifluorophenyl)-1H-imidazole-2-thione (CID 81335681) is 4-methyl-3-(2,4,5-trifluorophenyl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-methyl-3-(2,4,5-trifluorophenyl)-1H-imidazole-2-thione?
The canonical SMILES for 4-methyl-3-(2,4,5-trifluorophenyl)-1H-imidazole-2-thione is Cc1c[nH]c(=S)n1-c1cc(F)c(F)cc1F.
What is the InChIKey of 4-methyl-3-(2,4,5-trifluorophenyl)-1H-imidazole-2-thione?
The InChIKey is ULNXNFSNGVELOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N2S/c1-5-4-14-10(16)15(5)9-3-7(12)6(11)2-8(9)13/h2-4H,1H3,(H,14,16).
What are the key properties of 4-methyl-3-(2,4,5-trifluorophenyl)-1H-imidazole-2-thione?
4-methyl-3-(2,4,5-trifluorophenyl)-1H-imidazole-2-thione has a molecular weight of 244.24 g/mol, XLogP of 3.26, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2,4,5-trifluorophenyl)-1H-imidazole-2-thione is sourced from PubChem (CID 81335681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).