3-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-(hydroxymethyl)-1H-imidazole-2-thione

C13H10F6N2OS — CID 171715904

IUPAC3-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-(hydroxymethyl)-1H-imidazole-2-thione
SMILESOCc1cn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c(=S)[nH]1
InChIInChI=1S/C13H10F6N2OS/c14-12(15,16)8-2-1-7(10(3-8)13(17,18)19)4-21-5-9(6-22)20-11(21)23/h1-3,5,22H,4,6H2,(H,20,23)
InChIKeyWXKONROFPLKHOA-UHFFFAOYSA-N
MW356.29 g/mol
LogP4.12
Rot. Bonds3

About 3-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-(hydroxymethyl)-1H-imidazole-2-thione

3-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-(hydroxymethyl)-1H-imidazole-2-thione (PubChem CID 171715904) has the molecular formula C13H10F6N2OS and a molecular weight of 356.29 g/mol. Its IUPAC name is 3-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-(hydroxymethyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-(hydroxymethyl)-1H-imidazole-2-thione
PubChem CID171715904
Molecular FormulaC13H10F6N2OS
Molecular Weight356.29 g/mol
Exact Mass356.04
IUPAC Name3-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-(hydroxymethyl)-1H-imidazole-2-thione
SMILESOCc1cn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c(=S)[nH]1
InChIInChI=1S/C13H10F6N2OS/c14-12(15,16)8-2-1-7(10(3-8)13(17,18)19)4-21-5-9(6-22)20-11(21)23/h1-3,5,22H,4,6H2,(H,20,23)
InChIKeyWXKONROFPLKHOA-UHFFFAOYSA-N
XLogP4.12
TPSA40.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.29
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-Hydroxymethyl-2-mercapto-1-benzylimidazole
CID 2779712
{1-[(4-fluorophenyl)methyl]-2-sulfanyl-1H-imidazol-5-yl}methanol
CID 42281632
[2-mercapto-1-(4-methylbenzyl)-1H-imidazol-5-yl]methanol
CID 28289717
N-(2-Hydroxyethyl)-N'-{[2-(trifluoromethyl)phenyl]methyl}thiourea
CID 12622963
N-(2-Hydroxyethyl)-N'-{[3-(trifluoromethyl)phenyl]methyl}thiourea
CID 12622964
1-[[4-Fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-hydroxyethyl)thiourea
CID 59050706
1-[[2-Fluoro-3-(trifluoromethyl)phenyl]methyl]-3-(2-hydroxyethyl)thiourea
CID 59050724
1-[[2-Fluoro-5-(trifluoromethyl)phenyl]methyl]-3-(2-hydroxyethyl)thiourea
CID 59050730
1-[[2-Fluoro-6-(trifluoromethyl)phenyl]methyl]-3-(2-hydroxyethyl)thiourea
CID 59050758
1-[[2,5-Bis(trifluoromethyl)phenyl]methyl]-3-(2-hydroxyethyl)thiourea
CID 59050759
3-[1-(4-fluorophenyl)ethyl]-4-(hydroxymethyl)-1H-imidazole-2-thione
CID 66146774
3-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-1H-imidazole-2-thione
CID 87720356

Frequently Asked Questions

What is the IUPAC name of 3-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-(hydroxymethyl)-1H-imidazole-2-thione?
The IUPAC name of 3-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-(hydroxymethyl)-1H-imidazole-2-thione (CID 171715904) is 3-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-(hydroxymethyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-(hydroxymethyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-(hydroxymethyl)-1H-imidazole-2-thione is OCc1cn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c(=S)[nH]1.
What is the InChIKey of 3-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-(hydroxymethyl)-1H-imidazole-2-thione?
The InChIKey is WXKONROFPLKHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F6N2OS/c14-12(15,16)8-2-1-7(10(3-8)13(17,18)19)4-21-5-9(6-22)20-11(21)23/h1-3,5,22H,4,6H2,(H,20,23).
What are the key properties of 3-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-(hydroxymethyl)-1H-imidazole-2-thione?
3-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-(hydroxymethyl)-1H-imidazole-2-thione has a molecular weight of 356.29 g/mol, XLogP of 4.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-(hydroxymethyl)-1H-imidazole-2-thione is sourced from PubChem (CID 171715904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).