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

C17H10F6N2S3 — CID 169074232

IUPAC4,5-bis(sulfanyl)-1,3-bis[3-(trifluoromethyl)phenyl]imidazole-2-thione
SMILESFC(F)(F)c1cccc(-n2c(S)c(S)n(-c3cccc(C(F)(F)F)c3)c2=S)c1
InChIInChI=1S/C17H10F6N2S3/c18-16(19,20)9-3-1-5-11(7-9)24-13(26)14(27)25(15(24)28)12-6-2-4-10(8-12)17(21,22)23/h1-8,26-27H
InChIKeyXSHJCCOJAMEEDG-UHFFFAOYSA-N
MW452.47 g/mol
LogP6.61
Rot. Bonds2

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

4,5-bis(sulfanyl)-1,3-bis[3-(trifluoromethyl)phenyl]imidazole-2-thione (PubChem CID 169074232) has the molecular formula C17H10F6N2S3 and a molecular weight of 452.47 g/mol. Its IUPAC name is 4,5-bis(sulfanyl)-1,3-bis[3-(trifluoromethyl)phenyl]imidazole-2-thione.

Molecular Properties

Compound Name4,5-bis(sulfanyl)-1,3-bis[3-(trifluoromethyl)phenyl]imidazole-2-thione
PubChem CID169074232
Molecular FormulaC17H10F6N2S3
Molecular Weight452.47 g/mol
Exact Mass451.99
IUPAC Name4,5-bis(sulfanyl)-1,3-bis[3-(trifluoromethyl)phenyl]imidazole-2-thione
SMILESFC(F)(F)c1cccc(-n2c(S)c(S)n(-c3cccc(C(F)(F)F)c3)c2=S)c1
InChIInChI=1S/C17H10F6N2S3/c18-16(19,20)9-3-1-5-11(7-9)24-13(26)14(27)25(15(24)28)12-6-2-4-10(8-12)17(21,22)23/h1-8,26-27H
InChIKeyXSHJCCOJAMEEDG-UHFFFAOYSA-N
XLogP6.61
TPSA9.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.47
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-methylphenyl)-4,5-bis(sulfanyl)-3-[3-(trifluoromethyl)phenyl]imidazole-2-thione
CID 158479987
3-amino-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
CID 64571294
1-(3-tert-butylphenyl)-3-[3-(2-methylpropyl)phenyl]-4,5-bis(sulfanyl)imidazole-2-thione
CID 140616806
2,3,5-trimethyl-1-[3-(trifluoromethyl)phenyl]pyrrole
CID 58636933
7-fluoro-3-[3-(trifluoromethyl)phenyl]-1H-benzimidazole-2-thione
CID 60789988
2-methoxy-5-methyl-1-[3-(trifluoromethyl)phenyl]imidazole
CID 145101520
3-chloro-5-ethyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 63384058
2-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]imidazole-4-carbaldehyde
CID 102201293
5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3-thione
CID 62410590
5-methyl-1-[3-(trifluoromethyl)phenyl]pyridine-2-thione
CID 18439312
7-[3-(trifluoromethyl)phenyl]-7-azabicyclo[2.2.1]heptane
CID 123494904
5-iodo-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridin-2-one
CID 141151683

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(sulfanyl)-1,3-bis[3-(trifluoromethyl)phenyl]imidazole-2-thione?
The IUPAC name of 4,5-bis(sulfanyl)-1,3-bis[3-(trifluoromethyl)phenyl]imidazole-2-thione (CID 169074232) is 4,5-bis(sulfanyl)-1,3-bis[3-(trifluoromethyl)phenyl]imidazole-2-thione.
What is the SMILES notation for 4,5-bis(sulfanyl)-1,3-bis[3-(trifluoromethyl)phenyl]imidazole-2-thione?
The canonical SMILES for 4,5-bis(sulfanyl)-1,3-bis[3-(trifluoromethyl)phenyl]imidazole-2-thione is FC(F)(F)c1cccc(-n2c(S)c(S)n(-c3cccc(C(F)(F)F)c3)c2=S)c1.
What is the InChIKey of 4,5-bis(sulfanyl)-1,3-bis[3-(trifluoromethyl)phenyl]imidazole-2-thione?
The InChIKey is XSHJCCOJAMEEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F6N2S3/c18-16(19,20)9-3-1-5-11(7-9)24-13(26)14(27)25(15(24)28)12-6-2-4-10(8-12)17(21,22)23/h1-8,26-27H.
What are the key properties of 4,5-bis(sulfanyl)-1,3-bis[3-(trifluoromethyl)phenyl]imidazole-2-thione?
4,5-bis(sulfanyl)-1,3-bis[3-(trifluoromethyl)phenyl]imidazole-2-thione has a molecular weight of 452.47 g/mol, XLogP of 6.61, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(sulfanyl)-1,3-bis[3-(trifluoromethyl)phenyl]imidazole-2-thione is sourced from PubChem (CID 169074232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).