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

C8H12F2N2S — CID 127009442

IUPAC3-(4,4-difluorobutan-2-yl)-4-methyl-1H-imidazole-2-thione
SMILESCc1c[nH]c(=S)n1C(C)CC(F)F
InChIInChI=1S/C8H12F2N2S/c1-5(3-7(9)10)12-6(2)4-11-8(12)13/h4-5,7H,3H2,1-2H3,(H,11,13)
InChIKeyRHFRAFNWUPIYCK-UHFFFAOYSA-N
MW206.26 g/mol
LogP3.07
Rot. Bonds3

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

3-(4,4-difluorobutan-2-yl)-4-methyl-1H-imidazole-2-thione (PubChem CID 127009442) has the molecular formula C8H12F2N2S and a molecular weight of 206.26 g/mol. Its IUPAC name is 3-(4,4-difluorobutan-2-yl)-4-methyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(4,4-difluorobutan-2-yl)-4-methyl-1H-imidazole-2-thione
PubChem CID127009442
Molecular FormulaC8H12F2N2S
Molecular Weight206.26 g/mol
Exact Mass206.07
IUPAC Name3-(4,4-difluorobutan-2-yl)-4-methyl-1H-imidazole-2-thione
SMILESCc1c[nH]c(=S)n1C(C)CC(F)F
InChIInChI=1S/C8H12F2N2S/c1-5(3-7(9)10)12-6(2)4-11-8(12)13/h4-5,7H,3H2,1-2H3,(H,11,13)
InChIKeyRHFRAFNWUPIYCK-UHFFFAOYSA-N
XLogP3.07
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 53.07
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-(4,4-difluorobutan-2-yl)-4-methyl-1H-imidazole-2-thione?
The IUPAC name of 3-(4,4-difluorobutan-2-yl)-4-methyl-1H-imidazole-2-thione (CID 127009442) is 3-(4,4-difluorobutan-2-yl)-4-methyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(4,4-difluorobutan-2-yl)-4-methyl-1H-imidazole-2-thione?
The canonical SMILES for 3-(4,4-difluorobutan-2-yl)-4-methyl-1H-imidazole-2-thione is Cc1c[nH]c(=S)n1C(C)CC(F)F.
What is the InChIKey of 3-(4,4-difluorobutan-2-yl)-4-methyl-1H-imidazole-2-thione?
The InChIKey is RHFRAFNWUPIYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2N2S/c1-5(3-7(9)10)12-6(2)4-11-8(12)13/h4-5,7H,3H2,1-2H3,(H,11,13).
What are the key properties of 3-(4,4-difluorobutan-2-yl)-4-methyl-1H-imidazole-2-thione?
3-(4,4-difluorobutan-2-yl)-4-methyl-1H-imidazole-2-thione has a molecular weight of 206.26 g/mol, XLogP of 3.07, 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)-4-methyl-1H-imidazole-2-thione is sourced from PubChem (CID 127009442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).