3-(3,3-difluorocyclopentyl)-5-methyl-1H-imidazole-2-thione

C9H12F2N2S — CID 130609571

IUPAC3-(3,3-difluorocyclopentyl)-5-methyl-1H-imidazole-2-thione
SMILESCc1cn(C2CCC(F)(F)C2)c(=S)[nH]1
InChIInChI=1S/C9H12F2N2S/c1-6-5-13(8(14)12-6)7-2-3-9(10,11)4-7/h5,7H,2-4H2,1H3,(H,12,14)
InChIKeyYIQZLISUQLXOKE-UHFFFAOYSA-N
MW218.27 g/mol
LogP3.21
Rot. Bonds1

About 3-(3,3-difluorocyclopentyl)-5-methyl-1H-imidazole-2-thione

3-(3,3-difluorocyclopentyl)-5-methyl-1H-imidazole-2-thione (PubChem CID 130609571) has the molecular formula C9H12F2N2S and a molecular weight of 218.27 g/mol. Its IUPAC name is 3-(3,3-difluorocyclopentyl)-5-methyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(3,3-difluorocyclopentyl)-5-methyl-1H-imidazole-2-thione
PubChem CID130609571
Molecular FormulaC9H12F2N2S
Molecular Weight218.27 g/mol
Exact Mass218.07
IUPAC Name3-(3,3-difluorocyclopentyl)-5-methyl-1H-imidazole-2-thione
SMILESCc1cn(C2CCC(F)(F)C2)c(=S)[nH]1
InChIInChI=1S/C9H12F2N2S/c1-6-5-13(8(14)12-6)7-2-3-9(10,11)4-7/h5,7H,2-4H2,1H3,(H,12,14)
InChIKeyYIQZLISUQLXOKE-UHFFFAOYSA-N
XLogP3.21
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.27
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-3-(3,3,3-trifluoropropyl)-1H-imidazole-2-thione
CID 81336329
4-methyl-3-(4,4,4-trifluorobutan-2-yl)-1H-imidazole-2-thione
CID 105926483
5-methyl-3-(4,4,4-trifluorobutan-2-yl)-1H-imidazole-2-thione
CID 105926488
5-methyl-3-(2,2,3,3-tetrafluoropropyl)-1H-imidazole-2-thione
CID 106290529
5-methyl-3-(4,4,4-trifluorobutyl)-1H-imidazole-2-thione
CID 115521520
4-methyl-3-(4,4,4-trifluorobutyl)-1H-imidazole-2-thione
CID 115521523
5-methyl-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione
CID 115521526
4-ethyl-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione
CID 115521527
4-methyl-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione
CID 115521528
3-(4,4-difluorobutan-2-yl)-4-methyl-1H-imidazole-2-thione
CID 127009442
3-(3,3-difluorocyclopentyl)-4-methyl-1H-imidazole-2-thione
CID 127017386
3-(3,3-difluorobutyl)-4-methyl-1H-imidazole-2-thione
CID 130674124

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-difluorocyclopentyl)-5-methyl-1H-imidazole-2-thione?
The IUPAC name of 3-(3,3-difluorocyclopentyl)-5-methyl-1H-imidazole-2-thione (CID 130609571) is 3-(3,3-difluorocyclopentyl)-5-methyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(3,3-difluorocyclopentyl)-5-methyl-1H-imidazole-2-thione?
The canonical SMILES for 3-(3,3-difluorocyclopentyl)-5-methyl-1H-imidazole-2-thione is Cc1cn(C2CCC(F)(F)C2)c(=S)[nH]1.
What is the InChIKey of 3-(3,3-difluorocyclopentyl)-5-methyl-1H-imidazole-2-thione?
The InChIKey is YIQZLISUQLXOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N2S/c1-6-5-13(8(14)12-6)7-2-3-9(10,11)4-7/h5,7H,2-4H2,1H3,(H,12,14).
What are the key properties of 3-(3,3-difluorocyclopentyl)-5-methyl-1H-imidazole-2-thione?
3-(3,3-difluorocyclopentyl)-5-methyl-1H-imidazole-2-thione has a molecular weight of 218.27 g/mol, XLogP of 3.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-difluorocyclopentyl)-5-methyl-1H-imidazole-2-thione is sourced from PubChem (CID 130609571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).