5-(4-fluorophenyl)-4-pyridin-4-yl-3-(2,2,6,6-tetramethylpiperidin-4-yl)-1H-imidazole-2-thione

C23H27FN4S — CID 12972888

IUPAC5-(4-fluorophenyl)-4-pyridin-4-yl-3-(2,2,6,6-tetramethylpiperidin-4-yl)-1H-imidazole-2-thione
SMILESCC1(C)CC(n2c(-c3ccncc3)c(-c3ccc(F)cc3)[nH]c2=S)CC(C)(C)N1
InChIInChI=1S/C23H27FN4S/c1-22(2)13-18(14-23(3,4)27-22)28-20(16-9-11-25-12-10-16)19(26-21(28)29)15-5-7-17(24)8-6-15/h5-12,18,27H,13-14H2,1-4H3,(H,26,29)
InChIKeyVCXGMJGFPXMOHJ-UHFFFAOYSA-N
MW410.56 g/mol
LogP5.90
Rot. Bonds3

About 5-(4-fluorophenyl)-4-pyridin-4-yl-3-(2,2,6,6-tetramethylpiperidin-4-yl)-1H-imidazole-2-thione

5-(4-fluorophenyl)-4-pyridin-4-yl-3-(2,2,6,6-tetramethylpiperidin-4-yl)-1H-imidazole-2-thione (PubChem CID 12972888) has the molecular formula C23H27FN4S and a molecular weight of 410.56 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-4-pyridin-4-yl-3-(2,2,6,6-tetramethylpiperidin-4-yl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name5-(4-fluorophenyl)-4-pyridin-4-yl-3-(2,2,6,6-tetramethylpiperidin-4-yl)-1H-imidazole-2-thione
PubChem CID12972888
Molecular FormulaC23H27FN4S
Molecular Weight410.56 g/mol
Exact Mass410.19
IUPAC Name5-(4-fluorophenyl)-4-pyridin-4-yl-3-(2,2,6,6-tetramethylpiperidin-4-yl)-1H-imidazole-2-thione
SMILESCC1(C)CC(n2c(-c3ccncc3)c(-c3ccc(F)cc3)[nH]c2=S)CC(C)(C)N1
InChIInChI=1S/C23H27FN4S/c1-22(2)13-18(14-23(3,4)27-22)28-20(16-9-11-25-12-10-16)19(26-21(28)29)15-5-7-17(24)8-6-15/h5-12,18,27H,13-14H2,1-4H3,(H,26,29)
InChIKeyVCXGMJGFPXMOHJ-UHFFFAOYSA-N
XLogP5.90
TPSA45.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.56
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 5-(4-fluorophenyl)-4-pyridin-4-yl-3-(2,2,6,6-tetramethylpiperidin-4-yl)-1H-imidazole-2-thione?
The IUPAC name of 5-(4-fluorophenyl)-4-pyridin-4-yl-3-(2,2,6,6-tetramethylpiperidin-4-yl)-1H-imidazole-2-thione (CID 12972888) is 5-(4-fluorophenyl)-4-pyridin-4-yl-3-(2,2,6,6-tetramethylpiperidin-4-yl)-1H-imidazole-2-thione.
What is the SMILES notation for 5-(4-fluorophenyl)-4-pyridin-4-yl-3-(2,2,6,6-tetramethylpiperidin-4-yl)-1H-imidazole-2-thione?
The canonical SMILES for 5-(4-fluorophenyl)-4-pyridin-4-yl-3-(2,2,6,6-tetramethylpiperidin-4-yl)-1H-imidazole-2-thione is CC1(C)CC(n2c(-c3ccncc3)c(-c3ccc(F)cc3)[nH]c2=S)CC(C)(C)N1.
What is the InChIKey of 5-(4-fluorophenyl)-4-pyridin-4-yl-3-(2,2,6,6-tetramethylpiperidin-4-yl)-1H-imidazole-2-thione?
The InChIKey is VCXGMJGFPXMOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4S/c1-22(2)13-18(14-23(3,4)27-22)28-20(16-9-11-25-12-10-16)19(26-21(28)29)15-5-7-17(24)8-6-15/h5-12,18,27H,13-14H2,1-4H3,(H,26,29).
What are the key properties of 5-(4-fluorophenyl)-4-pyridin-4-yl-3-(2,2,6,6-tetramethylpiperidin-4-yl)-1H-imidazole-2-thione?
5-(4-fluorophenyl)-4-pyridin-4-yl-3-(2,2,6,6-tetramethylpiperidin-4-yl)-1H-imidazole-2-thione has a molecular weight of 410.56 g/mol, XLogP of 5.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-4-pyridin-4-yl-3-(2,2,6,6-tetramethylpiperidin-4-yl)-1H-imidazole-2-thione is sourced from PubChem (CID 12972888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).