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

C30H30F6N4OS — CID 102233588

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

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiourea (PubChem CID 102233588) has the molecular formula C30H30F6N4OS and a molecular weight of 608.65 g/mol. Its IUPAC name is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiourea.

Molecular Properties

• Compound Name: 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiourea
• PubChem CID: 102233588
• Molecular Formula: C30H30F6N4OS
• Molecular Weight: 608.65 g/mol
• Exact Mass: 608.20
• IUPAC Name: 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiourea
• SMILES: C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](NC(=S)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccc(OC)cc12
• InChI: InChI=1S/C30H30F6N4OS/c1-3-18-16-40-9-7-19(18)12-26(40)27(23-6-8-37-25-5-4-22(41-2)14-24(23)25)39-28(42)38-15-17-10-20(29(31,32)33)13-21(11-17)30(34,35)36/h3-6,8,10-11,13-14,18-19,26-27H,1,7,9,12,15-16H2,2H3,(H2,38,39,42)/t18-,19-,26-,27-/m0/s1
• InChIKey: XUPIEKBVRWNCJR-MOVYAIRMSA-N
• XLogP: 6.88
• TPSA: 49.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.65
LogP ≤ 5	6.88
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-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiourea?

The IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiourea (CID 102233588) is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiourea.

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

The canonical SMILES for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiourea is C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](NC(=S)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccc(OC)cc12.

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

The InChIKey is XUPIEKBVRWNCJR-MOVYAIRMSA-N. The full InChI is InChI=1S/C30H30F6N4OS/c1-3-18-16-40-9-7-19(18)12-26(40)27(23-6-8-37-25-5-4-22(41-2)14-24(23)25)39-28(42)38-15-17-10-20(29(31,32)33)13-21(11-17)30(34,35)36/h3-6,8,10-11,13-14,18-19,26-27H,1,7,9,12,15-16H2,2H3,(H2,38,39,42)/t18-,19-,26-,27-/m0/s1.

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

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiourea has a molecular weight of 608.65 g/mol, XLogP of 6.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiourea is sourced from PubChem (CID 102233588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).