3-(2-chloro-4,6-difluorophenyl)-4-propan-2-yl-1H-imidazole-2-thione

C12H11ClF2N2S — CID 83088250

IUPAC3-(2-chloro-4,6-difluorophenyl)-4-propan-2-yl-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1-c1c(F)cc(F)cc1Cl
InChIInChI=1S/C12H11ClF2N2S/c1-6(2)10-5-16-12(18)17(10)11-8(13)3-7(14)4-9(11)15/h3-6H,1-2H3,(H,16,18)
InChIKeyZVYHZRXOYMLYEF-UHFFFAOYSA-N
MW288.75 g/mol
LogP4.59
Rot. Bonds2

About 3-(2-chloro-4,6-difluorophenyl)-4-propan-2-yl-1H-imidazole-2-thione

3-(2-chloro-4,6-difluorophenyl)-4-propan-2-yl-1H-imidazole-2-thione (PubChem CID 83088250) has the molecular formula C12H11ClF2N2S and a molecular weight of 288.75 g/mol. Its IUPAC name is 3-(2-chloro-4,6-difluorophenyl)-4-propan-2-yl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(2-chloro-4,6-difluorophenyl)-4-propan-2-yl-1H-imidazole-2-thione
PubChem CID83088250
Molecular FormulaC12H11ClF2N2S
Molecular Weight288.75 g/mol
Exact Mass288.03
IUPAC Name3-(2-chloro-4,6-difluorophenyl)-4-propan-2-yl-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1-c1c(F)cc(F)cc1Cl
InChIInChI=1S/C12H11ClF2N2S/c1-6(2)10-5-16-12(18)17(10)11-8(13)3-7(14)4-9(11)15/h3-6H,1-2H3,(H,16,18)
InChIKeyZVYHZRXOYMLYEF-UHFFFAOYSA-N
XLogP4.59
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.75
LogP ≤ 54.59
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-(2-chloro-4,6-difluorophenyl)-4-propan-2-yl-1H-imidazole-2-thione?
The IUPAC name of 3-(2-chloro-4,6-difluorophenyl)-4-propan-2-yl-1H-imidazole-2-thione (CID 83088250) is 3-(2-chloro-4,6-difluorophenyl)-4-propan-2-yl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(2-chloro-4,6-difluorophenyl)-4-propan-2-yl-1H-imidazole-2-thione?
The canonical SMILES for 3-(2-chloro-4,6-difluorophenyl)-4-propan-2-yl-1H-imidazole-2-thione is CC(C)c1c[nH]c(=S)n1-c1c(F)cc(F)cc1Cl.
What is the InChIKey of 3-(2-chloro-4,6-difluorophenyl)-4-propan-2-yl-1H-imidazole-2-thione?
The InChIKey is ZVYHZRXOYMLYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF2N2S/c1-6(2)10-5-16-12(18)17(10)11-8(13)3-7(14)4-9(11)15/h3-6H,1-2H3,(H,16,18).
What are the key properties of 3-(2-chloro-4,6-difluorophenyl)-4-propan-2-yl-1H-imidazole-2-thione?
3-(2-chloro-4,6-difluorophenyl)-4-propan-2-yl-1H-imidazole-2-thione has a molecular weight of 288.75 g/mol, XLogP of 4.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4,6-difluorophenyl)-4-propan-2-yl-1H-imidazole-2-thione is sourced from PubChem (CID 83088250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).