3-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-1H-imidazole-2-thione

C9H10F2N2S — CID 164655444

IUPAC3-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-1H-imidazole-2-thione
SMILESFC1(F)C2CC(n3cc[nH]c3=S)CC21
InChIInChI=1S/C9H10F2N2S/c10-9(11)6-3-5(4-7(6)9)13-2-1-12-8(13)14/h1-2,5-7H,3-4H2,(H,12,14)
InChIKeyARMPIZMLEBIKLP-UHFFFAOYSA-N
MW216.26 g/mol
LogP2.76
Rot. Bonds1

About 3-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-1H-imidazole-2-thione

3-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-1H-imidazole-2-thione (PubChem CID 164655444) has the molecular formula C9H10F2N2S and a molecular weight of 216.26 g/mol. Its IUPAC name is 3-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-1H-imidazole-2-thione
PubChem CID164655444
Molecular FormulaC9H10F2N2S
Molecular Weight216.26 g/mol
Exact Mass216.05
IUPAC Name3-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-1H-imidazole-2-thione
SMILESFC1(F)C2CC(n3cc[nH]c3=S)CC21
InChIInChI=1S/C9H10F2N2S/c10-9(11)6-3-5(4-7(6)9)13-2-1-12-8(13)14/h1-2,5-7H,3-4H2,(H,12,14)
InChIKeyARMPIZMLEBIKLP-UHFFFAOYSA-N
XLogP2.76
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 52.76
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-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-1H-imidazole-2-thione?
The IUPAC name of 3-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-1H-imidazole-2-thione (CID 164655444) is 3-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-1H-imidazole-2-thione is FC1(F)C2CC(n3cc[nH]c3=S)CC21.
What is the InChIKey of 3-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-1H-imidazole-2-thione?
The InChIKey is ARMPIZMLEBIKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2N2S/c10-9(11)6-3-5(4-7(6)9)13-2-1-12-8(13)14/h1-2,5-7H,3-4H2,(H,12,14).
What are the key properties of 3-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-1H-imidazole-2-thione?
3-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-1H-imidazole-2-thione has a molecular weight of 216.26 g/mol, XLogP of 2.76, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-1H-imidazole-2-thione is sourced from PubChem (CID 164655444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).