1-[3,5-bis(trifluoromethyl)phenyl]-3-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methyl]thiourea

C29H30F6N4OS — CID 88560538

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methyl]thiourea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methyl]thiourea (PubChem CID 88560538) has the molecular formula C29H30F6N4OS and a molecular weight of 596.64 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methyl]thiourea.

Molecular Properties

• Compound Name: 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methyl]thiourea
• PubChem CID: 88560538
• Molecular Formula: C29H30F6N4OS
• Molecular Weight: 596.64 g/mol
• Exact Mass: 596.20
• IUPAC Name: 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methyl]thiourea
• SMILES: CCC1CN2CCC1CC2[C@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccc(CO)cc12
• InChI: InChI=1S/C29H30F6N4OS/c1-2-17-14-39-8-6-18(17)10-25(39)26(22-5-7-36-24-4-3-16(15-40)9-23(22)24)38-27(41)37-21-12-19(28(30,31)32)11-20(13-21)29(33,34)35/h3-5,7,9,11-13,17-18,25-26,40H,2,6,8,10,14-15H2,1H3,(H2,37,38,41)/t17?,18?,25?,26-/m1/s1
• InChIKey: QLPNCBJAYWKEPO-VLVPZGBMSA-N
• XLogP: 6.91
• TPSA: 60.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.64
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methyl]thiourea?

The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methyl]thiourea (CID 88560538) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methyl]thiourea.

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

The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methyl]thiourea is CCC1CN2CCC1CC2[C@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccc(CO)cc12.

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

The InChIKey is QLPNCBJAYWKEPO-VLVPZGBMSA-N. The full InChI is InChI=1S/C29H30F6N4OS/c1-2-17-14-39-8-6-18(17)10-25(39)26(22-5-7-36-24-4-3-16(15-40)9-23(22)24)38-27(41)37-21-12-19(28(30,31)32)11-20(13-21)29(33,34)35/h3-5,7,9,11-13,17-18,25-26,40H,2,6,8,10,14-15H2,1H3,(H2,37,38,41)/t17?,18?,25?,26-/m1/s1.

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

1-[3,5-bis(trifluoromethyl)phenyl]-3-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methyl]thiourea has a molecular weight of 596.64 g/mol, XLogP of 6.91, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(hydroxymethyl)quinolin-4-yl]methyl]thiourea is sourced from PubChem (CID 88560538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).