1-[[(2R,4R,5R)-5-[3-[4-(dimethylamino)phenyl]-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-methylpropyl)thiourea

C25H38N6S — CID 162795776

About 1-[[(2R,4R,5R)-5-[3-[4-(dimethylamino)phenyl]-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-methylpropyl)thiourea

1-[[(2R,4R,5R)-5-[3-[4-(dimethylamino)phenyl]-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-methylpropyl)thiourea (PubChem CID 162795776) has the molecular formula C25H38N6S and a molecular weight of 454.69 g/mol. Its IUPAC name is 1-[[(2R,4R,5R)-5-[3-[4-(dimethylamino)phenyl]-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-methylpropyl)thiourea.

Molecular Properties

• Compound Name: 1-[[(2R,4R,5R)-5-[3-[4-(dimethylamino)phenyl]-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-methylpropyl)thiourea
• PubChem CID: 162795776
• Molecular Formula: C25H38N6S
• Molecular Weight: 454.69 g/mol
• Exact Mass: 454.29
• IUPAC Name: 1-[[(2R,4R,5R)-5-[3-[4-(dimethylamino)phenyl]-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-methylpropyl)thiourea
• SMILES: CC(C)CNC(=S)NC[C@H]1C[C@H]2CCN1C[C@@H]2c1cc(-c2ccc(N(C)C)cc2)nn1C
• InChI: InChI=1S/C25H38N6S/c1-17(2)14-26-25(32)27-15-21-12-19-10-11-31(21)16-22(19)24-13-23(28-30(24)5)18-6-8-20(9-7-18)29(3)4/h6-9,13,17,19,21-22H,10-12,14-16H2,1-5H3,(H2,26,27,32)/t19-,21-,22+/m1/s1
• InChIKey: NNMBYTDVEFHEMV-FCEUIQTBSA-N
• XLogP: 3.45
• TPSA: 48.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.69
LogP ≤ 5	3.45
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,4R,5R)-5-[3-[4-(dimethylamino)phenyl]-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-methylpropyl)thiourea?

The IUPAC name of 1-[[(2R,4R,5R)-5-[3-[4-(dimethylamino)phenyl]-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-methylpropyl)thiourea (CID 162795776) is 1-[[(2R,4R,5R)-5-[3-[4-(dimethylamino)phenyl]-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-methylpropyl)thiourea.

What is the SMILES notation for 1-[[(2R,4R,5R)-5-[3-[4-(dimethylamino)phenyl]-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-methylpropyl)thiourea?

The canonical SMILES for 1-[[(2R,4R,5R)-5-[3-[4-(dimethylamino)phenyl]-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-methylpropyl)thiourea is CC(C)CNC(=S)NC[C@H]1C[C@H]2CCN1C[C@@H]2c1cc(-c2ccc(N(C)C)cc2)nn1C.

What is the InChIKey of 1-[[(2R,4R,5R)-5-[3-[4-(dimethylamino)phenyl]-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-methylpropyl)thiourea?

The InChIKey is NNMBYTDVEFHEMV-FCEUIQTBSA-N. The full InChI is InChI=1S/C25H38N6S/c1-17(2)14-26-25(32)27-15-21-12-19-10-11-31(21)16-22(19)24-13-23(28-30(24)5)18-6-8-20(9-7-18)29(3)4/h6-9,13,17,19,21-22H,10-12,14-16H2,1-5H3,(H2,26,27,32)/t19-,21-,22+/m1/s1.

What are the key properties of 1-[[(2R,4R,5R)-5-[3-[4-(dimethylamino)phenyl]-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-methylpropyl)thiourea?

1-[[(2R,4R,5R)-5-[3-[4-(dimethylamino)phenyl]-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-methylpropyl)thiourea has a molecular weight of 454.69 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2R,4R,5R)-5-[3-[4-(dimethylamino)phenyl]-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-methylpropyl)thiourea is sourced from PubChem (CID 162795776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).