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

C6H8F2N2S — CID 115408215

IUPAC3-(2,2-difluoroethyl)-4-methyl-1H-imidazole-2-thione
SMILESCc1c[nH]c(=S)n1CC(F)F
InChIInChI=1S/C6H8F2N2S/c1-4-2-9-6(11)10(4)3-5(7)8/h2,5H,3H2,1H3,(H,9,11)
InChIKeyKHLPEXKANSUUPC-UHFFFAOYSA-N
MW178.21 g/mol
LogP2.12
Rot. Bonds2

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

3-(2,2-difluoroethyl)-4-methyl-1H-imidazole-2-thione (PubChem CID 115408215) has the molecular formula C6H8F2N2S and a molecular weight of 178.21 g/mol. Its IUPAC name is 3-(2,2-difluoroethyl)-4-methyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(2,2-difluoroethyl)-4-methyl-1H-imidazole-2-thione
PubChem CID115408215
Molecular FormulaC6H8F2N2S
Molecular Weight178.21 g/mol
Exact Mass178.04
IUPAC Name3-(2,2-difluoroethyl)-4-methyl-1H-imidazole-2-thione
SMILESCc1c[nH]c(=S)n1CC(F)F
InChIInChI=1S/C6H8F2N2S/c1-4-2-9-6(11)10(4)3-5(7)8/h2,5H,3H2,1H3,(H,9,11)
InChIKeyKHLPEXKANSUUPC-UHFFFAOYSA-N
XLogP2.12
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.21
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(2,2-difluoroethyl)-4-methyl-1H-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

Related Compounds

3,5-dimethyl-1H-imidazole-2-thione
CID 12544371
1,5-dimethyl-2,3-dihydro-1H-imidazole-2-thione
CID 20067388
4-methyl-3-propyl-1H-imidazole-2-thione
CID 23191164
2H-Imidazole-2-thione, 1,3-dihydro-4-(trifluoromethyl)-
CID 67993364
2,3-Dimethyl-5-(trifluoromethyl)-1,2-dihydroimidazole
CID 146878831
3-methyl-4-(trifluoromethyl)-1H-imidazole-2-thione
CID 148942059
3,5-Dimethyl-2-(trifluoromethyl)-1,2-dihydroimidazole
CID 166850476
3-propan-2-yl-5-(trifluoromethyl)-1H-imidazole-2-thione
CID 169945728
4-methyl-3-prop-2-enyl-1H-imidazole-2-thione
CID 135030229
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

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethyl)-4-methyl-1H-imidazole-2-thione?
The IUPAC name of 3-(2,2-difluoroethyl)-4-methyl-1H-imidazole-2-thione (CID 115408215) is 3-(2,2-difluoroethyl)-4-methyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(2,2-difluoroethyl)-4-methyl-1H-imidazole-2-thione?
The canonical SMILES for 3-(2,2-difluoroethyl)-4-methyl-1H-imidazole-2-thione is Cc1c[nH]c(=S)n1CC(F)F.
What is the InChIKey of 3-(2,2-difluoroethyl)-4-methyl-1H-imidazole-2-thione?
The InChIKey is KHLPEXKANSUUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F2N2S/c1-4-2-9-6(11)10(4)3-5(7)8/h2,5H,3H2,1H3,(H,9,11).
What are the key properties of 3-(2,2-difluoroethyl)-4-methyl-1H-imidazole-2-thione?
3-(2,2-difluoroethyl)-4-methyl-1H-imidazole-2-thione has a molecular weight of 178.21 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethyl)-4-methyl-1H-imidazole-2-thione is sourced from PubChem (CID 115408215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).