1-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea

C29H31F3N4OS — CID 88554290

About 1-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea

1-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea (PubChem CID 88554290) has the molecular formula C29H31F3N4OS and a molecular weight of 540.66 g/mol. Its IUPAC name is 1-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

• Compound Name: 1-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea
• PubChem CID: 88554290
• Molecular Formula: C29H31F3N4OS
• Molecular Weight: 540.66 g/mol
• Exact Mass: 540.22
• IUPAC Name: 1-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea
• SMILES: C=CC1CN2CCC1CC2[C@@H](NC(=S)Nc1cc(C)cc(C(F)(F)F)c1)c1ccnc2ccc(OC)cc12
• InChI: InChI=1S/C29H31F3N4OS/c1-4-18-16-36-10-8-19(18)13-26(36)27(23-7-9-33-25-6-5-22(37-3)15-24(23)25)35-28(38)34-21-12-17(2)11-20(14-21)29(30,31)32/h4-7,9,11-12,14-15,18-19,26-27H,1,8,10,13,16H2,2-3H3,(H2,34,35,38)/t18?,19?,26?,27-/m0/s1
• InChIKey: WLBSFTXMHGVBSD-GKRHSLLRSA-N
• XLogP: 6.49
• TPSA: 49.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.66
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea?

The IUPAC name of 1-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea (CID 88554290) is 1-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea.

What is the SMILES notation for 1-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea?

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

What is the InChIKey of 1-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea?

The InChIKey is WLBSFTXMHGVBSD-GKRHSLLRSA-N. The full InChI is InChI=1S/C29H31F3N4OS/c1-4-18-16-36-10-8-19(18)13-26(36)27(23-7-9-33-25-6-5-22(37-3)15-24(23)25)35-28(38)34-21-12-17(2)11-20(14-21)29(30,31)32/h4-7,9,11-12,14-15,18-19,26-27H,1,8,10,13,16H2,2-3H3,(H2,34,35,38)/t18?,19?,26?,27-/m0/s1.

What are the key properties of 1-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea?

1-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea has a molecular weight of 540.66 g/mol, XLogP of 6.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 88554290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).