1-[[(2R,4S,5R)-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazol-1-ylphenyl)thiourea

C24H37N7S — CID 163163231

About 1-[[(2R,4S,5R)-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazol-1-ylphenyl)thiourea

1-[[(2R,4S,5R)-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazol-1-ylphenyl)thiourea (PubChem CID 163163231) has the molecular formula C24H37N7S and a molecular weight of 455.68 g/mol. Its IUPAC name is 1-[[(2R,4S,5R)-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazol-1-ylphenyl)thiourea.

Molecular Properties

• Compound Name: 1-[[(2R,4S,5R)-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazol-1-ylphenyl)thiourea
• PubChem CID: 163163231
• Molecular Formula: C24H37N7S
• Molecular Weight: 455.68 g/mol
• Exact Mass: 455.28
• IUPAC Name: 1-[[(2R,4S,5R)-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazol-1-ylphenyl)thiourea
• SMILES: CN(C)CCN(C)C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)Nc1ccc(-n2cccn2)cc1
• InChI: InChI=1S/C24H37N7S/c1-28(2)13-14-29(3)17-20-18-30-12-9-19(20)15-23(30)16-25-24(32)27-21-5-7-22(8-6-21)31-11-4-10-26-31/h4-8,10-11,19-20,23H,9,12-18H2,1-3H3,(H2,25,27,32)/t19-,20+,23+/m0/s1
• InChIKey: RSMNMSUUCLZHIS-MIZPHKNDSA-N
• XLogP: 2.36
• TPSA: 51.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.68
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4S,5R)-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazol-1-ylphenyl)thiourea?

The IUPAC name of 1-[[(2R,4S,5R)-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazol-1-ylphenyl)thiourea (CID 163163231) is 1-[[(2R,4S,5R)-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazol-1-ylphenyl)thiourea.

What is the SMILES notation for 1-[[(2R,4S,5R)-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazol-1-ylphenyl)thiourea?

The canonical SMILES for 1-[[(2R,4S,5R)-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazol-1-ylphenyl)thiourea is CN(C)CCN(C)C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)Nc1ccc(-n2cccn2)cc1.

What is the InChIKey of 1-[[(2R,4S,5R)-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazol-1-ylphenyl)thiourea?

The InChIKey is RSMNMSUUCLZHIS-MIZPHKNDSA-N. The full InChI is InChI=1S/C24H37N7S/c1-28(2)13-14-29(3)17-20-18-30-12-9-19(20)15-23(30)16-25-24(32)27-21-5-7-22(8-6-21)31-11-4-10-26-31/h4-8,10-11,19-20,23H,9,12-18H2,1-3H3,(H2,25,27,32)/t19-,20+,23+/m0/s1.

What are the key properties of 1-[[(2R,4S,5R)-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazol-1-ylphenyl)thiourea?

1-[[(2R,4S,5R)-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazol-1-ylphenyl)thiourea has a molecular weight of 455.68 g/mol, XLogP of 2.36, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2R,4S,5R)-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazol-1-ylphenyl)thiourea is sourced from PubChem (CID 163163231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).