3-(4-fluorocyclohexyl)-1H-imidazole-2-thione

C9H13FN2S — CID 44558368

IUPAC3-(4-fluorocyclohexyl)-1H-imidazole-2-thione
SMILESFC1CCC(n2cc[nH]c2=S)CC1
InChIInChI=1S/C9H13FN2S/c10-7-1-3-8(4-2-7)12-6-5-11-9(12)13/h5-8H,1-4H2,(H,11,13)
InChIKeyRIKTYMJCOGEUNX-UHFFFAOYSA-N
MW200.28 g/mol
LogP3.00
Rot. Bonds1

About 3-(4-fluorocyclohexyl)-1H-imidazole-2-thione

3-(4-fluorocyclohexyl)-1H-imidazole-2-thione (PubChem CID 44558368) has the molecular formula C9H13FN2S and a molecular weight of 200.28 g/mol. Its IUPAC name is 3-(4-fluorocyclohexyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(4-fluorocyclohexyl)-1H-imidazole-2-thione
PubChem CID44558368
Molecular FormulaC9H13FN2S
Molecular Weight200.28 g/mol
Exact Mass200.08
IUPAC Name3-(4-fluorocyclohexyl)-1H-imidazole-2-thione
SMILESFC1CCC(n2cc[nH]c2=S)CC1
InChIInChI=1S/C9H13FN2S/c10-7-1-3-8(4-2-7)12-6-5-11-9(12)13/h5-8H,1-4H2,(H,11,13)
InChIKeyRIKTYMJCOGEUNX-UHFFFAOYSA-N
XLogP3.00
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 53.00
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

1-Cyclohexyl-1,3-dihydro-2H-imidazole-2-thione
CID 3035127
3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione
CID 115520777
3-(4,4-difluorocyclohexyl)-1H-imidazole-2-thione
CID 131165920
3-(2,2-difluorocyclopentyl)-1H-imidazole-2-thione
CID 131196456
1-cyclopentyl-1H-imidazole-2-thiol
CID 29062795
3-heptan-2-yl-1H-imidazole-2-thione
CID 61467453
3-hexan-3-yl-1H-imidazole-2-thione
CID 62119884
3-hexan-2-yl-1H-imidazole-2-thione
CID 62201185
3-[(2R)-heptan-2-yl]-1H-imidazole-2-thione
CID 124424090
3-[(2S)-heptan-2-yl]-1H-imidazole-2-thione
CID 124424091

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorocyclohexyl)-1H-imidazole-2-thione?
The IUPAC name of 3-(4-fluorocyclohexyl)-1H-imidazole-2-thione (CID 44558368) is 3-(4-fluorocyclohexyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(4-fluorocyclohexyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-(4-fluorocyclohexyl)-1H-imidazole-2-thione is FC1CCC(n2cc[nH]c2=S)CC1.
What is the InChIKey of 3-(4-fluorocyclohexyl)-1H-imidazole-2-thione?
The InChIKey is RIKTYMJCOGEUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FN2S/c10-7-1-3-8(4-2-7)12-6-5-11-9(12)13/h5-8H,1-4H2,(H,11,13).
What are the key properties of 3-(4-fluorocyclohexyl)-1H-imidazole-2-thione?
3-(4-fluorocyclohexyl)-1H-imidazole-2-thione has a molecular weight of 200.28 g/mol, XLogP of 3.00, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorocyclohexyl)-1H-imidazole-2-thione is sourced from PubChem (CID 44558368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).