1-[[(2R,4S,5S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(furan-2-ylmethyl)thiourea

C25H34FN5OS — CID 40779773

About 1-[[(2R,4S,5S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(furan-2-ylmethyl)thiourea

1-[[(2R,4S,5S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(furan-2-ylmethyl)thiourea (PubChem CID 40779773) has the molecular formula C25H34FN5OS and a molecular weight of 471.65 g/mol. Its IUPAC name is 1-[[(2R,4S,5S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(furan-2-ylmethyl)thiourea.

Molecular Properties

• Compound Name: 1-[[(2R,4S,5S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(furan-2-ylmethyl)thiourea
• PubChem CID: 40779773
• Molecular Formula: C25H34FN5OS
• Molecular Weight: 471.65 g/mol
• Exact Mass: 471.25
• IUPAC Name: 1-[[(2R,4S,5S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(furan-2-ylmethyl)thiourea
• SMILES: Fc1ccc(N2CCN(C[C@H]3CN4CC[C@H]3C[C@@H]4CNC(=S)NCc3ccco3)CC2)cc1
• InChI: InChI=1S/C25H34FN5OS/c26-21-3-5-22(6-4-21)30-11-9-29(10-12-30)17-20-18-31-8-7-19(20)14-23(31)15-27-25(33)28-16-24-2-1-13-32-24/h1-6,13,19-20,23H,7-12,14-18H2,(H2,27,28,33)/t19-,20-,23+/m0/s1
• InChIKey: YAMDZRGLCGNIEL-SXWKCWPCSA-N
• XLogP: 2.92
• TPSA: 46.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.65
LogP ≤ 5	2.92
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-[[(2R,4S,5S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(furan-2-ylmethyl)thiourea?

The IUPAC name of 1-[[(2R,4S,5S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(furan-2-ylmethyl)thiourea (CID 40779773) is 1-[[(2R,4S,5S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(furan-2-ylmethyl)thiourea.

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

The canonical SMILES for 1-[[(2R,4S,5S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(furan-2-ylmethyl)thiourea is Fc1ccc(N2CCN(C[C@H]3CN4CC[C@H]3C[C@@H]4CNC(=S)NCc3ccco3)CC2)cc1.

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

The InChIKey is YAMDZRGLCGNIEL-SXWKCWPCSA-N. The full InChI is InChI=1S/C25H34FN5OS/c26-21-3-5-22(6-4-21)30-11-9-29(10-12-30)17-20-18-31-8-7-19(20)14-23(31)15-27-25(33)28-16-24-2-1-13-32-24/h1-6,13,19-20,23H,7-12,14-18H2,(H2,27,28,33)/t19-,20-,23+/m0/s1.

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

1-[[(2R,4S,5S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(furan-2-ylmethyl)thiourea has a molecular weight of 471.65 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2R,4S,5S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 40779773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).