3-[2-(difluoromethylsulfanyl)phenyl]-4-methyl-1H-imidazole-2-thione

C11H10F2N2S2 — CID 81339010

IUPAC3-[2-(difluoromethylsulfanyl)phenyl]-4-methyl-1H-imidazole-2-thione
SMILESCc1c[nH]c(=S)n1-c1ccccc1SC(F)F
InChIInChI=1S/C11H10F2N2S2/c1-7-6-14-11(16)15(7)8-4-2-3-5-9(8)17-10(12)13/h2-6,10H,1H3,(H,14,16)
InChIKeyOWHIOBHMKQYWIC-UHFFFAOYSA-N
MW272.35 g/mol
LogP4.16
Rot. Bonds3

About 3-[2-(difluoromethylsulfanyl)phenyl]-4-methyl-1H-imidazole-2-thione

3-[2-(difluoromethylsulfanyl)phenyl]-4-methyl-1H-imidazole-2-thione (PubChem CID 81339010) has the molecular formula C11H10F2N2S2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 3-[2-(difluoromethylsulfanyl)phenyl]-4-methyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[2-(difluoromethylsulfanyl)phenyl]-4-methyl-1H-imidazole-2-thione
PubChem CID81339010
Molecular FormulaC11H10F2N2S2
Molecular Weight272.35 g/mol
Exact Mass272.03
IUPAC Name3-[2-(difluoromethylsulfanyl)phenyl]-4-methyl-1H-imidazole-2-thione
SMILESCc1c[nH]c(=S)n1-c1ccccc1SC(F)F
InChIInChI=1S/C11H10F2N2S2/c1-7-6-14-11(16)15(7)8-4-2-3-5-9(8)17-10(12)13/h2-6,10H,1H3,(H,14,16)
InChIKeyOWHIOBHMKQYWIC-UHFFFAOYSA-N
XLogP4.16
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[2-(difluoromethylsulfanyl)phenyl]-4-methyl-1H-imidazole-2-thione?
The IUPAC name of 3-[2-(difluoromethylsulfanyl)phenyl]-4-methyl-1H-imidazole-2-thione (CID 81339010) is 3-[2-(difluoromethylsulfanyl)phenyl]-4-methyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-[2-(difluoromethylsulfanyl)phenyl]-4-methyl-1H-imidazole-2-thione?
The canonical SMILES for 3-[2-(difluoromethylsulfanyl)phenyl]-4-methyl-1H-imidazole-2-thione is Cc1c[nH]c(=S)n1-c1ccccc1SC(F)F.
What is the InChIKey of 3-[2-(difluoromethylsulfanyl)phenyl]-4-methyl-1H-imidazole-2-thione?
The InChIKey is OWHIOBHMKQYWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2N2S2/c1-7-6-14-11(16)15(7)8-4-2-3-5-9(8)17-10(12)13/h2-6,10H,1H3,(H,14,16).
What are the key properties of 3-[2-(difluoromethylsulfanyl)phenyl]-4-methyl-1H-imidazole-2-thione?
3-[2-(difluoromethylsulfanyl)phenyl]-4-methyl-1H-imidazole-2-thione has a molecular weight of 272.35 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethylsulfanyl)phenyl]-4-methyl-1H-imidazole-2-thione is sourced from PubChem (CID 81339010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).