3-[(4-fluorophenyl)methyl]-4-propan-2-yl-1H-imidazole-2-thione

C13H15FN2S — CID 64865678

IUPAC3-[(4-fluorophenyl)methyl]-4-propan-2-yl-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1Cc1ccc(F)cc1
InChIInChI=1S/C13H15FN2S/c1-9(2)12-7-15-13(17)16(12)8-10-3-5-11(14)6-4-10/h3-7,9H,8H2,1-2H3,(H,15,17)
InChIKeyLTOYKGARKXWTRD-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.86
Rot. Bonds3

About 3-[(4-fluorophenyl)methyl]-4-propan-2-yl-1H-imidazole-2-thione

3-[(4-fluorophenyl)methyl]-4-propan-2-yl-1H-imidazole-2-thione (PubChem CID 64865678) has the molecular formula C13H15FN2S and a molecular weight of 250.34 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-4-propan-2-yl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-4-propan-2-yl-1H-imidazole-2-thione
PubChem CID64865678
Molecular FormulaC13H15FN2S
Molecular Weight250.34 g/mol
Exact Mass250.09
IUPAC Name3-[(4-fluorophenyl)methyl]-4-propan-2-yl-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1Cc1ccc(F)cc1
InChIInChI=1S/C13H15FN2S/c1-9(2)12-7-15-13(17)16(12)8-10-3-5-11(14)6-4-10/h3-7,9H,8H2,1-2H3,(H,15,17)
InChIKeyLTOYKGARKXWTRD-UHFFFAOYSA-N
XLogP3.86
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.86
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-fluorophenyl)methyl]-4-propan-2-yl-1H-imidazole-2-thione?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-4-propan-2-yl-1H-imidazole-2-thione (CID 64865678) is 3-[(4-fluorophenyl)methyl]-4-propan-2-yl-1H-imidazole-2-thione.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-4-propan-2-yl-1H-imidazole-2-thione?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-4-propan-2-yl-1H-imidazole-2-thione is CC(C)c1c[nH]c(=S)n1Cc1ccc(F)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-4-propan-2-yl-1H-imidazole-2-thione?
The InChIKey is LTOYKGARKXWTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2S/c1-9(2)12-7-15-13(17)16(12)8-10-3-5-11(14)6-4-10/h3-7,9H,8H2,1-2H3,(H,15,17).
What are the key properties of 3-[(4-fluorophenyl)methyl]-4-propan-2-yl-1H-imidazole-2-thione?
3-[(4-fluorophenyl)methyl]-4-propan-2-yl-1H-imidazole-2-thione has a molecular weight of 250.34 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-4-propan-2-yl-1H-imidazole-2-thione is sourced from PubChem (CID 64865678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).