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

C23H33N5OS — CID 40780560

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

1-(furan-2-ylmethyl)-3-[[(2R,4S,5S)-5-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea (PubChem CID 40780560) has the molecular formula C23H33N5OS and a molecular weight of 427.62 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-3-[[(2R,4S,5S)-5-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea.

Molecular Properties

• Compound Name: 1-(furan-2-ylmethyl)-3-[[(2R,4S,5S)-5-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
• PubChem CID: 40780560
• Molecular Formula: C23H33N5OS
• Molecular Weight: 427.62 g/mol
• Exact Mass: 427.24
• IUPAC Name: 1-(furan-2-ylmethyl)-3-[[(2R,4S,5S)-5-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
• SMILES: CN(CCc1ccccn1)C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)NCc1ccco1
• InChI: InChI=1S/C23H33N5OS/c1-27(10-8-20-5-2-3-9-24-20)16-19-17-28-11-7-18(19)13-21(28)14-25-23(30)26-15-22-6-4-12-29-22/h2-6,9,12,18-19,21H,7-8,10-11,13-17H2,1H3,(H2,25,26,30)/t18-,19-,21+/m0/s1
• InChIKey: QQAVCNWZLTYTEG-IRFCIJBXSA-N
• XLogP: 2.52
• TPSA: 56.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.62
LogP ≤ 5	2.52
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-(furan-2-ylmethyl)-3-[[(2R,4S,5S)-5-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea?

The IUPAC name of 1-(furan-2-ylmethyl)-3-[[(2R,4S,5S)-5-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea (CID 40780560) is 1-(furan-2-ylmethyl)-3-[[(2R,4S,5S)-5-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea.

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

The canonical SMILES for 1-(furan-2-ylmethyl)-3-[[(2R,4S,5S)-5-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea is CN(CCc1ccccn1)C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)NCc1ccco1.

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

The InChIKey is QQAVCNWZLTYTEG-IRFCIJBXSA-N. The full InChI is InChI=1S/C23H33N5OS/c1-27(10-8-20-5-2-3-9-24-20)16-19-17-28-11-7-18(19)13-21(28)14-25-23(30)26-15-22-6-4-12-29-22/h2-6,9,12,18-19,21H,7-8,10-11,13-17H2,1H3,(H2,25,26,30)/t18-,19-,21+/m0/s1.

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

1-(furan-2-ylmethyl)-3-[[(2R,4S,5S)-5-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea has a molecular weight of 427.62 g/mol, XLogP of 2.52, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(furan-2-ylmethyl)-3-[[(2R,4S,5S)-5-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea is sourced from PubChem (CID 40780560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).