3-(3-fluoropropyl)-1H-imidazole-2-thione

C6H9FN2S — CID 130504367

IUPAC3-(3-fluoropropyl)-1H-imidazole-2-thione
SMILESFCCCn1cc[nH]c1=S
InChIInChI=1S/C6H9FN2S/c7-2-1-4-9-5-3-8-6(9)10/h3,5H,1-2,4H2,(H,8,10)
InChIKeyJSLAWLLNMYXWTF-UHFFFAOYSA-N
MW160.22 g/mol
LogP1.91
Rot. Bonds3

About 3-(3-fluoropropyl)-1H-imidazole-2-thione

3-(3-fluoropropyl)-1H-imidazole-2-thione (PubChem CID 130504367) has the molecular formula C6H9FN2S and a molecular weight of 160.22 g/mol. Its IUPAC name is 3-(3-fluoropropyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(3-fluoropropyl)-1H-imidazole-2-thione
PubChem CID130504367
Molecular FormulaC6H9FN2S
Molecular Weight160.22 g/mol
Exact Mass160.05
IUPAC Name3-(3-fluoropropyl)-1H-imidazole-2-thione
SMILESFCCCn1cc[nH]c1=S
InChIInChI=1S/C6H9FN2S/c7-2-1-4-9-5-3-8-6(9)10/h3,5H,1-2,4H2,(H,8,10)
InChIKeyJSLAWLLNMYXWTF-UHFFFAOYSA-N
XLogP1.91
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.22
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoropropyl)-1H-imidazole-2-thione?
The IUPAC name of 3-(3-fluoropropyl)-1H-imidazole-2-thione (CID 130504367) is 3-(3-fluoropropyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(3-fluoropropyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-(3-fluoropropyl)-1H-imidazole-2-thione is FCCCn1cc[nH]c1=S.
What is the InChIKey of 3-(3-fluoropropyl)-1H-imidazole-2-thione?
The InChIKey is JSLAWLLNMYXWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9FN2S/c7-2-1-4-9-5-3-8-6(9)10/h3,5H,1-2,4H2,(H,8,10).
What are the key properties of 3-(3-fluoropropyl)-1H-imidazole-2-thione?
3-(3-fluoropropyl)-1H-imidazole-2-thione has a molecular weight of 160.22 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoropropyl)-1H-imidazole-2-thione is sourced from PubChem (CID 130504367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).