3-(4,4-difluorocyclohexyl)-1H-imidazole-2-thione

C9H12F2N2S — CID 131165920

IUPAC3-(4,4-difluorocyclohexyl)-1H-imidazole-2-thione
SMILESFC1(F)CCC(n2cc[nH]c2=S)CC1
InChIInChI=1S/C9H12F2N2S/c10-9(11)3-1-7(2-4-9)13-6-5-12-8(13)14/h5-7H,1-4H2,(H,12,14)
InChIKeyHXDPVTWLVLWDEE-UHFFFAOYSA-N
MW218.27 g/mol
LogP3.30
Rot. Bonds1

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

3-(4,4-difluorocyclohexyl)-1H-imidazole-2-thione (PubChem CID 131165920) has the molecular formula C9H12F2N2S and a molecular weight of 218.27 g/mol. Its IUPAC name is 3-(4,4-difluorocyclohexyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(4,4-difluorocyclohexyl)-1H-imidazole-2-thione
PubChem CID131165920
Molecular FormulaC9H12F2N2S
Molecular Weight218.27 g/mol
Exact Mass218.07
IUPAC Name3-(4,4-difluorocyclohexyl)-1H-imidazole-2-thione
SMILESFC1(F)CCC(n2cc[nH]c2=S)CC1
InChIInChI=1S/C9H12F2N2S/c10-9(11)3-1-7(2-4-9)13-6-5-12-8(13)14/h5-7H,1-4H2,(H,12,14)
InChIKeyHXDPVTWLVLWDEE-UHFFFAOYSA-N
XLogP3.30
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 ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(4,4-difluorocyclohexyl)-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

1-Cyclohexyl-1,3-dihydro-2H-imidazole-2-thione
CID 3035127
3-[4-(trifluoromethyl)cyclohexyl]-1H-imidazole-2-thione
CID 44558354
3-[3-(trifluoromethyl)cyclohexyl]-1H-imidazole-2-thione
CID 44558357
3-[2-(trifluoromethyl)cyclohexyl]-1H-imidazole-2-thione
CID 44558360
3-(4-fluorocyclohexyl)-1H-imidazole-2-thione
CID 44558368
3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione
CID 115520777
3-(2,2-difluorocyclopentyl)-1H-imidazole-2-thione
CID 131196456

Frequently Asked Questions

What is the IUPAC name of 3-(4,4-difluorocyclohexyl)-1H-imidazole-2-thione?
The IUPAC name of 3-(4,4-difluorocyclohexyl)-1H-imidazole-2-thione (CID 131165920) is 3-(4,4-difluorocyclohexyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(4,4-difluorocyclohexyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-(4,4-difluorocyclohexyl)-1H-imidazole-2-thione is FC1(F)CCC(n2cc[nH]c2=S)CC1.
What is the InChIKey of 3-(4,4-difluorocyclohexyl)-1H-imidazole-2-thione?
The InChIKey is HXDPVTWLVLWDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N2S/c10-9(11)3-1-7(2-4-9)13-6-5-12-8(13)14/h5-7H,1-4H2,(H,12,14).
What are the key properties of 3-(4,4-difluorocyclohexyl)-1H-imidazole-2-thione?
3-(4,4-difluorocyclohexyl)-1H-imidazole-2-thione has a molecular weight of 218.27 g/mol, XLogP of 3.30, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-difluorocyclohexyl)-1H-imidazole-2-thione is sourced from PubChem (CID 131165920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).