1-[[5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-methylpropyl)thiourea

C24H35N5OS — CID 74450837

About 1-[[5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-methylpropyl)thiourea

1-[[5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-methylpropyl)thiourea (PubChem CID 74450837) has the molecular formula C24H35N5OS and a molecular weight of 441.65 g/mol. Its IUPAC name is 1-[[5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-methylpropyl)thiourea.

Molecular Properties

• Compound Name: 1-[[5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-methylpropyl)thiourea
• PubChem CID: 74450837
• Molecular Formula: C24H35N5OS
• Molecular Weight: 441.65 g/mol
• Exact Mass: 441.26
• IUPAC Name: 1-[[5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-methylpropyl)thiourea
• SMILES: COc1ccccc1-c1cc(C2CN3CCC2CC3CNC(=S)NCC(C)C)n(C)n1
• InChI: InChI=1S/C24H35N5OS/c1-16(2)13-25-24(31)26-14-18-11-17-9-10-29(18)15-20(17)22-12-21(27-28(22)3)19-7-5-6-8-23(19)30-4/h5-8,12,16-18,20H,9-11,13-15H2,1-4H3,(H2,25,26,31)
• InChIKey: PVPRVEBNSRAFPN-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 54.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.65
LogP ≤ 5	3.39
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-[[5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-methylpropyl)thiourea?

The IUPAC name of 1-[[5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-methylpropyl)thiourea (CID 74450837) is 1-[[5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-methylpropyl)thiourea.

What is the SMILES notation for 1-[[5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-methylpropyl)thiourea?

The canonical SMILES for 1-[[5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-methylpropyl)thiourea is COc1ccccc1-c1cc(C2CN3CCC2CC3CNC(=S)NCC(C)C)n(C)n1.

What is the InChIKey of 1-[[5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-methylpropyl)thiourea?

The InChIKey is PVPRVEBNSRAFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5OS/c1-16(2)13-25-24(31)26-14-18-11-17-9-10-29(18)15-20(17)22-12-21(27-28(22)3)19-7-5-6-8-23(19)30-4/h5-8,12,16-18,20H,9-11,13-15H2,1-4H3,(H2,25,26,31).

What are the key properties of 1-[[5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-methylpropyl)thiourea?

1-[[5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-methylpropyl)thiourea has a molecular weight of 441.65 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-methylpropyl)thiourea is sourced from PubChem (CID 74450837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).