1-[3,5-bis(trifluoromethyl)phenyl]-3-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]thiourea

C28H26F6N4S — CID 59336221

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]thiourea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]thiourea (PubChem CID 59336221) has the molecular formula C28H26F6N4S and a molecular weight of 564.60 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]thiourea.

Molecular Properties

• Compound Name: 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]thiourea
• PubChem CID: 59336221
• Molecular Formula: C28H26F6N4S
• Molecular Weight: 564.60 g/mol
• Exact Mass: 564.18
• IUPAC Name: 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]thiourea
• SMILES: C=CC1CN2CCC1CC2[C@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccccc12
• InChI: InChI=1S/C28H26F6N4S/c1-2-16-15-38-10-8-17(16)11-24(38)25(22-7-9-35-23-6-4-3-5-21(22)23)37-26(39)36-20-13-18(27(29,30)31)12-19(14-20)28(32,33)34/h2-7,9,12-14,16-17,24-25H,1,8,10-11,15H2,(H2,36,37,39)/t16?,17?,24?,25-/m1/s1
• InChIKey: IIQBCCXHYIEQTC-SPBIILDVSA-N
• XLogP: 7.20
• TPSA: 40.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.60
LogP ≤ 5	7.20
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-bis(trifluoromethyl)phenyl]-3-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]thiourea?

The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]thiourea (CID 59336221) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]thiourea.

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

The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]thiourea is C=CC1CN2CCC1CC2[C@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccccc12.

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

The InChIKey is IIQBCCXHYIEQTC-SPBIILDVSA-N. The full InChI is InChI=1S/C28H26F6N4S/c1-2-16-15-38-10-8-17(16)11-24(38)25(22-7-9-35-23-6-4-3-5-21(22)23)37-26(39)36-20-13-18(27(29,30)31)12-19(14-20)28(32,33)34/h2-7,9,12-14,16-17,24-25H,1,8,10-11,15H2,(H2,36,37,39)/t16?,17?,24?,25-/m1/s1.

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

1-[3,5-bis(trifluoromethyl)phenyl]-3-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]thiourea has a molecular weight of 564.60 g/mol, XLogP of 7.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]thiourea is sourced from PubChem (CID 59336221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).