1-benzyl-3-(difluoromethyl)imidazole-2-thione

C11H10F2N2S — CID 71428232

IUPAC1-benzyl-3-(difluoromethyl)imidazole-2-thione
SMILESFC(F)n1ccn(Cc2ccccc2)c1=S
InChIInChI=1S/C11H10F2N2S/c12-10(13)15-7-6-14(11(15)16)8-9-4-2-1-3-5-9/h1-7,10H,8H2
InChIKeyRJJUOVHNTOGBIV-UHFFFAOYSA-N
MW240.28 g/mol
LogP3.46
Rot. Bonds3

About 1-benzyl-3-(difluoromethyl)imidazole-2-thione

1-benzyl-3-(difluoromethyl)imidazole-2-thione (PubChem CID 71428232) has the molecular formula C11H10F2N2S and a molecular weight of 240.28 g/mol. Its IUPAC name is 1-benzyl-3-(difluoromethyl)imidazole-2-thione.

Molecular Properties

Compound Name1-benzyl-3-(difluoromethyl)imidazole-2-thione
PubChem CID71428232
Molecular FormulaC11H10F2N2S
Molecular Weight240.28 g/mol
Exact Mass240.05
IUPAC Name1-benzyl-3-(difluoromethyl)imidazole-2-thione
SMILESFC(F)n1ccn(Cc2ccccc2)c1=S
InChIInChI=1S/C11H10F2N2S/c12-10(13)15-7-6-14(11(15)16)8-9-4-2-1-3-5-9/h1-7,10H,8H2
InChIKeyRJJUOVHNTOGBIV-UHFFFAOYSA-N
XLogP3.46
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-benzyl-3-(difluoromethyl)imidazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(difluoromethyl)imidazole-2-thione?
The IUPAC name of 1-benzyl-3-(difluoromethyl)imidazole-2-thione (CID 71428232) is 1-benzyl-3-(difluoromethyl)imidazole-2-thione.
What is the SMILES notation for 1-benzyl-3-(difluoromethyl)imidazole-2-thione?
The canonical SMILES for 1-benzyl-3-(difluoromethyl)imidazole-2-thione is FC(F)n1ccn(Cc2ccccc2)c1=S.
What is the InChIKey of 1-benzyl-3-(difluoromethyl)imidazole-2-thione?
The InChIKey is RJJUOVHNTOGBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2N2S/c12-10(13)15-7-6-14(11(15)16)8-9-4-2-1-3-5-9/h1-7,10H,8H2.
What are the key properties of 1-benzyl-3-(difluoromethyl)imidazole-2-thione?
1-benzyl-3-(difluoromethyl)imidazole-2-thione has a molecular weight of 240.28 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(difluoromethyl)imidazole-2-thione is sourced from PubChem (CID 71428232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).