1-(3,5-dimethylphenyl)-3-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methylquinolin-4-yl)methyl]thiourea

C29H34N4S — CID 134530671

About 1-(3,5-dimethylphenyl)-3-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methylquinolin-4-yl)methyl]thiourea

1-(3,5-dimethylphenyl)-3-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methylquinolin-4-yl)methyl]thiourea (PubChem CID 134530671) has the molecular formula C29H34N4S and a molecular weight of 470.69 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methylquinolin-4-yl)methyl]thiourea.

Molecular Properties

• Compound Name: 1-(3,5-dimethylphenyl)-3-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methylquinolin-4-yl)methyl]thiourea
• PubChem CID: 134530671
• Molecular Formula: C29H34N4S
• Molecular Weight: 470.69 g/mol
• Exact Mass: 470.25
• IUPAC Name: 1-(3,5-dimethylphenyl)-3-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methylquinolin-4-yl)methyl]thiourea
• SMILES: C=CC1CN2CCC1CC2[C@H](NC(=S)Nc1cc(C)cc(C)c1)c1ccnc2ccc(C)cc12
• InChI: InChI=1S/C29H34N4S/c1-5-21-17-33-11-9-22(21)16-27(33)28(24-8-10-30-26-7-6-18(2)15-25(24)26)32-29(34)31-23-13-19(3)12-20(4)14-23/h5-8,10,12-15,21-22,27-28H,1,9,11,16-17H2,2-4H3,(H2,31,32,34)/t21?,22?,27?,28-/m1/s1
• InChIKey: QMFUOIKSHFHNGQ-WCIKNARASA-N
• XLogP: 6.08
• TPSA: 40.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.69
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methylquinolin-4-yl)methyl]thiourea?

The IUPAC name of 1-(3,5-dimethylphenyl)-3-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methylquinolin-4-yl)methyl]thiourea (CID 134530671) is 1-(3,5-dimethylphenyl)-3-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methylquinolin-4-yl)methyl]thiourea.

What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methylquinolin-4-yl)methyl]thiourea?

The canonical SMILES for 1-(3,5-dimethylphenyl)-3-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methylquinolin-4-yl)methyl]thiourea is C=CC1CN2CCC1CC2[C@H](NC(=S)Nc1cc(C)cc(C)c1)c1ccnc2ccc(C)cc12.

What is the InChIKey of 1-(3,5-dimethylphenyl)-3-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methylquinolin-4-yl)methyl]thiourea?

The InChIKey is QMFUOIKSHFHNGQ-WCIKNARASA-N. The full InChI is InChI=1S/C29H34N4S/c1-5-21-17-33-11-9-22(21)16-27(33)28(24-8-10-30-26-7-6-18(2)15-25(24)26)32-29(34)31-23-13-19(3)12-20(4)14-23/h5-8,10,12-15,21-22,27-28H,1,9,11,16-17H2,2-4H3,(H2,31,32,34)/t21?,22?,27?,28-/m1/s1.

What are the key properties of 1-(3,5-dimethylphenyl)-3-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methylquinolin-4-yl)methyl]thiourea?

1-(3,5-dimethylphenyl)-3-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methylquinolin-4-yl)methyl]thiourea has a molecular weight of 470.69 g/mol, XLogP of 6.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,5-dimethylphenyl)-3-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methylquinolin-4-yl)methyl]thiourea is sourced from PubChem (CID 134530671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).