3-(4,4-difluorobutan-2-yl)-1H-imidazole-2-thione

C7H10F2N2S — CID 130719275

IUPAC3-(4,4-difluorobutan-2-yl)-1H-imidazole-2-thione
SMILESCC(CC(F)F)n1cc[nH]c1=S
InChIInChI=1S/C7H10F2N2S/c1-5(4-6(8)9)11-3-2-10-7(11)12/h2-3,5-6H,4H2,1H3,(H,10,12)
InChIKeyQPAVZHCTUBUKLN-UHFFFAOYSA-N
MW192.23 g/mol
LogP2.76
Rot. Bonds3

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

3-(4,4-difluorobutan-2-yl)-1H-imidazole-2-thione (PubChem CID 130719275) has the molecular formula C7H10F2N2S and a molecular weight of 192.23 g/mol. Its IUPAC name is 3-(4,4-difluorobutan-2-yl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(4,4-difluorobutan-2-yl)-1H-imidazole-2-thione
PubChem CID130719275
Molecular FormulaC7H10F2N2S
Molecular Weight192.23 g/mol
Exact Mass192.05
IUPAC Name3-(4,4-difluorobutan-2-yl)-1H-imidazole-2-thione
SMILESCC(CC(F)F)n1cc[nH]c1=S
InChIInChI=1S/C7H10F2N2S/c1-5(4-6(8)9)11-3-2-10-7(11)12/h2-3,5-6H,4H2,1H3,(H,10,12)
InChIKeyQPAVZHCTUBUKLN-UHFFFAOYSA-N
XLogP2.76
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.23
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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Related Compounds

1-propyl-1H-imidazole-2-thiol
CID 4961587
1-(Propan-2-yl)-1,3-dihydro-2H-imidazole-2-thione
CID 12503265
3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione
CID 43148470
3-methyl-4-(trifluoromethyl)-1H-imidazole-2-thione
CID 148942059
3-propan-2-yl-5-(trifluoromethyl)-1H-imidazole-2-thione
CID 169945728
3-(3,3,3-trifluoropropyl)-1H-imidazole-2-thione
CID 63227229
4-methyl-3-(3,3,3-trifluoropropyl)-1H-imidazole-2-thione
CID 81334629
5-methyl-3-(3,3,3-trifluoropropyl)-1H-imidazole-2-thione
CID 81336329
1-(1,1,1,3,3,3-Hexafluoropropan-2-yl)-3-propylimidazole-2-thione
CID 101881711
3-(4,4,4-trifluorobutan-2-yl)-1H-imidazole-2-thione
CID 105925725
4-methyl-3-(4,4,4-trifluorobutan-2-yl)-1H-imidazole-2-thione
CID 105926483
5-methyl-3-(4,4,4-trifluorobutan-2-yl)-1H-imidazole-2-thione
CID 105926488

Frequently Asked Questions

What is the IUPAC name of 3-(4,4-difluorobutan-2-yl)-1H-imidazole-2-thione?
The IUPAC name of 3-(4,4-difluorobutan-2-yl)-1H-imidazole-2-thione (CID 130719275) is 3-(4,4-difluorobutan-2-yl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(4,4-difluorobutan-2-yl)-1H-imidazole-2-thione?
The canonical SMILES for 3-(4,4-difluorobutan-2-yl)-1H-imidazole-2-thione is CC(CC(F)F)n1cc[nH]c1=S.
What is the InChIKey of 3-(4,4-difluorobutan-2-yl)-1H-imidazole-2-thione?
The InChIKey is QPAVZHCTUBUKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F2N2S/c1-5(4-6(8)9)11-3-2-10-7(11)12/h2-3,5-6H,4H2,1H3,(H,10,12).
What are the key properties of 3-(4,4-difluorobutan-2-yl)-1H-imidazole-2-thione?
3-(4,4-difluorobutan-2-yl)-1H-imidazole-2-thione has a molecular weight of 192.23 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-difluorobutan-2-yl)-1H-imidazole-2-thione is sourced from PubChem (CID 130719275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).