1-[[5-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]thiourea

C23H33F3N4OS — CID 74505708

About 1-[[5-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]thiourea

1-[[5-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]thiourea (PubChem CID 74505708) has the molecular formula C23H33F3N4OS and a molecular weight of 470.61 g/mol. Its IUPAC name is 1-[[5-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

• Compound Name: 1-[[5-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]thiourea
• PubChem CID: 74505708
• Molecular Formula: C23H33F3N4OS
• Molecular Weight: 470.61 g/mol
• Exact Mass: 470.23
• IUPAC Name: 1-[[5-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]thiourea
• SMILES: COCC1CCCN1CC1CN2CCC1CC2CNC(=S)Nc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C23H33F3N4OS/c1-31-15-20-3-2-9-29(20)13-17-14-30-10-8-16(17)11-21(30)12-27-22(32)28-19-6-4-18(5-7-19)23(24,25)26/h4-7,16-17,20-21H,2-3,8-15H2,1H3,(H2,27,28,32)
• InChIKey: IPNBGXCOQAYEAR-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 39.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.61
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]thiourea?

The IUPAC name of 1-[[5-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]thiourea (CID 74505708) is 1-[[5-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]thiourea.

What is the SMILES notation for 1-[[5-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]thiourea?

The canonical SMILES for 1-[[5-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]thiourea is COCC1CCCN1CC1CN2CCC1CC2CNC(=S)Nc1ccc(C(F)(F)F)cc1.

What is the InChIKey of 1-[[5-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]thiourea?

The InChIKey is IPNBGXCOQAYEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33F3N4OS/c1-31-15-20-3-2-9-29(20)13-17-14-30-10-8-16(17)11-21(30)12-27-22(32)28-19-6-4-18(5-7-19)23(24,25)26/h4-7,16-17,20-21H,2-3,8-15H2,1H3,(H2,27,28,32).

What are the key properties of 1-[[5-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]thiourea?

1-[[5-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]thiourea has a molecular weight of 470.61 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 74505708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).