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

C7H11FN2S — CID 130592977

IUPAC3-(4-fluorobutyl)-1H-imidazole-2-thione
SMILESFCCCCn1cc[nH]c1=S
InChIInChI=1S/C7H11FN2S/c8-3-1-2-5-10-6-4-9-7(10)11/h4,6H,1-3,5H2,(H,9,11)
InChIKeyQNFQEQUUWXLMKD-UHFFFAOYSA-N
MW174.24 g/mol
LogP2.30
Rot. Bonds4

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

3-(4-fluorobutyl)-1H-imidazole-2-thione (PubChem CID 130592977) has the molecular formula C7H11FN2S and a molecular weight of 174.24 g/mol. Its IUPAC name is 3-(4-fluorobutyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(4-fluorobutyl)-1H-imidazole-2-thione
PubChem CID130592977
Molecular FormulaC7H11FN2S
Molecular Weight174.24 g/mol
Exact Mass174.06
IUPAC Name3-(4-fluorobutyl)-1H-imidazole-2-thione
SMILESFCCCCn1cc[nH]c1=S
InChIInChI=1S/C7H11FN2S/c8-3-1-2-5-10-6-4-9-7(10)11/h4,6H,1-3,5H2,(H,9,11)
InChIKeyQNFQEQUUWXLMKD-UHFFFAOYSA-N
XLogP2.30
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorobutyl)-1H-imidazole-2-thione?
The IUPAC name of 3-(4-fluorobutyl)-1H-imidazole-2-thione (CID 130592977) is 3-(4-fluorobutyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(4-fluorobutyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-(4-fluorobutyl)-1H-imidazole-2-thione is FCCCCn1cc[nH]c1=S.
What is the InChIKey of 3-(4-fluorobutyl)-1H-imidazole-2-thione?
The InChIKey is QNFQEQUUWXLMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11FN2S/c8-3-1-2-5-10-6-4-9-7(10)11/h4,6H,1-3,5H2,(H,9,11).
What are the key properties of 3-(4-fluorobutyl)-1H-imidazole-2-thione?
3-(4-fluorobutyl)-1H-imidazole-2-thione has a molecular weight of 174.24 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorobutyl)-1H-imidazole-2-thione is sourced from PubChem (CID 130592977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).