1-(4-fluorophenyl)-3-[[(2R,4S,5R)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea

C24H26FN5S2 — CID 40780156

About 1-(4-fluorophenyl)-3-[[(2R,4S,5R)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea

1-(4-fluorophenyl)-3-[[(2R,4S,5R)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea (PubChem CID 40780156) has the molecular formula C24H26FN5S2 and a molecular weight of 467.64 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[[(2R,4S,5R)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea.

Molecular Properties

• Compound Name: 1-(4-fluorophenyl)-3-[[(2R,4S,5R)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
• PubChem CID: 40780156
• Molecular Formula: C24H26FN5S2
• Molecular Weight: 467.64 g/mol
• Exact Mass: 467.16
• IUPAC Name: 1-(4-fluorophenyl)-3-[[(2R,4S,5R)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
• SMILES: Cc1nc(-c2cccs2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=S)Nc2ccc(F)cc2)n1
• InChI: InChI=1S/C24H26FN5S2/c1-15-27-21(12-22(28-15)23-3-2-10-32-23)20-14-30-9-8-16(20)11-19(30)13-26-24(31)29-18-6-4-17(25)5-7-18/h2-7,10,12,16,19-20H,8-9,11,13-14H2,1H3,(H2,26,29,31)/t16-,19+,20-/m0/s1
• InChIKey: LAIPLNWFWXGNCG-DBVUQKKJSA-N
• XLogP: 4.82
• TPSA: 53.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.64
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[[(2R,4S,5R)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea?

The IUPAC name of 1-(4-fluorophenyl)-3-[[(2R,4S,5R)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea (CID 40780156) is 1-(4-fluorophenyl)-3-[[(2R,4S,5R)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea.

What is the SMILES notation for 1-(4-fluorophenyl)-3-[[(2R,4S,5R)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea?

The canonical SMILES for 1-(4-fluorophenyl)-3-[[(2R,4S,5R)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea is Cc1nc(-c2cccs2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=S)Nc2ccc(F)cc2)n1.

What is the InChIKey of 1-(4-fluorophenyl)-3-[[(2R,4S,5R)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea?

The InChIKey is LAIPLNWFWXGNCG-DBVUQKKJSA-N. The full InChI is InChI=1S/C24H26FN5S2/c1-15-27-21(12-22(28-15)23-3-2-10-32-23)20-14-30-9-8-16(20)11-19(30)13-26-24(31)29-18-6-4-17(25)5-7-18/h2-7,10,12,16,19-20H,8-9,11,13-14H2,1H3,(H2,26,29,31)/t16-,19+,20-/m0/s1.

What are the key properties of 1-(4-fluorophenyl)-3-[[(2R,4S,5R)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea?

1-(4-fluorophenyl)-3-[[(2R,4S,5R)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea has a molecular weight of 467.64 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluorophenyl)-3-[[(2R,4S,5R)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea is sourced from PubChem (CID 40780156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).