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

C9H13F3N2S — CID 115521528

IUPAC4-methyl-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione
SMILESCc1c[nH]c(=S)n1CCCCC(F)(F)F
InChIInChI=1S/C9H13F3N2S/c1-7-6-13-8(15)14(7)5-3-2-4-9(10,11)12/h6H,2-5H2,1H3,(H,13,15)
InChIKeyLFRWJDKOHLTEAW-UHFFFAOYSA-N
MW238.28 g/mol
LogP3.59
Rot. Bonds4

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

4-methyl-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione (PubChem CID 115521528) has the molecular formula C9H13F3N2S and a molecular weight of 238.28 g/mol. Its IUPAC name is 4-methyl-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-methyl-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione
PubChem CID115521528
Molecular FormulaC9H13F3N2S
Molecular Weight238.28 g/mol
Exact Mass238.08
IUPAC Name4-methyl-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione
SMILESCc1c[nH]c(=S)n1CCCCC(F)(F)F
InChIInChI=1S/C9H13F3N2S/c1-7-6-13-8(15)14(7)5-3-2-4-9(10,11)12/h6H,2-5H2,1H3,(H,13,15)
InChIKeyLFRWJDKOHLTEAW-UHFFFAOYSA-N
XLogP3.59
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-propan-2-yl-3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione
CID 64863165
4-propan-2-yl-3-(3,3,3-trifluoropropyl)-1H-imidazole-2-thione
CID 64864926
4-tert-butyl-3-(3,3,3-trifluoropropyl)-1H-imidazole-2-thione
CID 81334628
4-methyl-3-(3,3,3-trifluoropropyl)-1H-imidazole-2-thione
CID 81334629
4-ethyl-3-(3,3,3-trifluoropropyl)-1H-imidazole-2-thione
CID 81334741
5-methyl-3-(3,3,3-trifluoropropyl)-1H-imidazole-2-thione
CID 81336329
4-ethyl-3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione
CID 81337778
4-tert-butyl-3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione
CID 81339611
4-methyl-3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione
CID 81339612
4-methyl-3-(4,4,4-trifluorobutan-2-yl)-1H-imidazole-2-thione
CID 105926483
4-propan-2-yl-3-(4,4,4-trifluorobutan-2-yl)-1H-imidazole-2-thione
CID 105926487
5-methyl-3-(4,4,4-trifluorobutan-2-yl)-1H-imidazole-2-thione
CID 105926488

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione?
The IUPAC name of 4-methyl-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione (CID 115521528) is 4-methyl-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-methyl-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione?
The canonical SMILES for 4-methyl-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione is Cc1c[nH]c(=S)n1CCCCC(F)(F)F.
What is the InChIKey of 4-methyl-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione?
The InChIKey is LFRWJDKOHLTEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2S/c1-7-6-13-8(15)14(7)5-3-2-4-9(10,11)12/h6H,2-5H2,1H3,(H,13,15).
What are the key properties of 4-methyl-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione?
4-methyl-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione has a molecular weight of 238.28 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione is sourced from PubChem (CID 115521528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).