1-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-[7,7,7-trifluoro-6-methyl-4-(trifluoromethyl)hepta-3,5-dien-2-yl]thiourea

C30H34F6N4OS — CID 91146558

About 1-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-[7,7,7-trifluoro-6-methyl-4-(trifluoromethyl)hepta-3,5-dien-2-yl]thiourea

1-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-[7,7,7-trifluoro-6-methyl-4-(trifluoromethyl)hepta-3,5-dien-2-yl]thiourea (PubChem CID 91146558) has the molecular formula C30H34F6N4OS and a molecular weight of 612.68 g/mol. Its IUPAC name is 1-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-[7,7,7-trifluoro-6-methyl-4-(trifluoromethyl)hepta-3,5-dien-2-yl]thiourea.

Molecular Properties

• Compound Name: 1-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-[7,7,7-trifluoro-6-methyl-4-(trifluoromethyl)hepta-3,5-dien-2-yl]thiourea
• PubChem CID: 91146558
• Molecular Formula: C30H34F6N4OS
• Molecular Weight: 612.68 g/mol
• Exact Mass: 612.24
• IUPAC Name: 1-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-[7,7,7-trifluoro-6-methyl-4-(trifluoromethyl)hepta-3,5-dien-2-yl]thiourea
• SMILES: C=CC1CN2CCC1CC2C(NC(=S)NC(C)C=C(C=C(C)C(F)(F)F)C(F)(F)F)c1ccnc2ccc(OC)cc12
• InChI: InChI=1S/C30H34F6N4OS/c1-5-19-16-40-11-9-20(19)14-26(40)27(23-8-10-37-25-7-6-22(41-4)15-24(23)25)39-28(42)38-18(3)13-21(30(34,35)36)12-17(2)29(31,32)33/h5-8,10,12-13,15,18-20,26-27H,1,9,11,14,16H2,2-4H3,(H2,38,39,42)
• InChIKey: LZASVNVJKVGCSO-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 49.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.68
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-[7,7,7-trifluoro-6-methyl-4-(trifluoromethyl)hepta-3,5-dien-2-yl]thiourea?

The IUPAC name of 1-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-[7,7,7-trifluoro-6-methyl-4-(trifluoromethyl)hepta-3,5-dien-2-yl]thiourea (CID 91146558) is 1-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-[7,7,7-trifluoro-6-methyl-4-(trifluoromethyl)hepta-3,5-dien-2-yl]thiourea.

What is the SMILES notation for 1-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-[7,7,7-trifluoro-6-methyl-4-(trifluoromethyl)hepta-3,5-dien-2-yl]thiourea?

The canonical SMILES for 1-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-[7,7,7-trifluoro-6-methyl-4-(trifluoromethyl)hepta-3,5-dien-2-yl]thiourea is C=CC1CN2CCC1CC2C(NC(=S)NC(C)C=C(C=C(C)C(F)(F)F)C(F)(F)F)c1ccnc2ccc(OC)cc12.

What is the InChIKey of 1-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-[7,7,7-trifluoro-6-methyl-4-(trifluoromethyl)hepta-3,5-dien-2-yl]thiourea?

The InChIKey is LZASVNVJKVGCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F6N4OS/c1-5-19-16-40-11-9-20(19)14-26(40)27(23-8-10-37-25-7-6-22(41-4)15-24(23)25)39-28(42)38-18(3)13-21(30(34,35)36)12-17(2)29(31,32)33/h5-8,10,12-13,15,18-20,26-27H,1,9,11,14,16H2,2-4H3,(H2,38,39,42).

What are the key properties of 1-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-[7,7,7-trifluoro-6-methyl-4-(trifluoromethyl)hepta-3,5-dien-2-yl]thiourea?

1-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-[7,7,7-trifluoro-6-methyl-4-(trifluoromethyl)hepta-3,5-dien-2-yl]thiourea has a molecular weight of 612.68 g/mol, XLogP of 7.03, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-[7,7,7-trifluoro-6-methyl-4-(trifluoromethyl)hepta-3,5-dien-2-yl]thiourea is sourced from PubChem (CID 91146558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).