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

C28H26F6N4OS — CID 71577290

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-hydroxymethyl]quinolin-6-yl]thiourea
SMILESC=CC1CN2CCC1CC2C(O)c1ccnc2ccc(NC(=S)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc12
InChIInChI=1S/C28H26F6N4OS/c1-2-15-14-38-8-6-16(15)9-24(38)25(39)21-5-7-35-23-4-3-19(13-22(21)23)36-26(40)37-20-11-17(27(29,30)31)10-18(12-20)28(32,33)34/h2-5,7,10-13,15-16,24-25,39H,1,6,8-9,14H2,(H2,36,37,40)
InChIKeyVEMWSEYGQMGSAS-UHFFFAOYSA-N
MW580.60 g/mol
LogP7.01
Rot. Bonds5

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

1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-hydroxymethyl]quinolin-6-yl]thiourea (PubChem CID 71577290) has the molecular formula C28H26F6N4OS and a molecular weight of 580.60 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-hydroxymethyl]quinolin-6-yl]thiourea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-hydroxymethyl]quinolin-6-yl]thiourea
PubChem CID71577290
Molecular FormulaC28H26F6N4OS
Molecular Weight580.60 g/mol
Exact Mass580.17
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-hydroxymethyl]quinolin-6-yl]thiourea
SMILESC=CC1CN2CCC1CC2C(O)c1ccnc2ccc(NC(=S)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc12
InChIInChI=1S/C28H26F6N4OS/c1-2-15-14-38-8-6-16(15)9-24(38)25(39)21-5-7-35-23-4-3-19(13-22(21)23)36-26(40)37-20-11-17(27(29,30)31)10-18(12-20)28(32,33)34/h2-5,7,10-13,15-16,24-25,39H,1,6,8-9,14H2,(H2,36,37,40)
InChIKeyVEMWSEYGQMGSAS-UHFFFAOYSA-N
XLogP7.01
TPSA60.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.60
LogP ≤ 57.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-hydroxymethyl]quinolin-6-yl]thiourea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-hydroxymethyl]quinolin-6-yl]thiourea (CID 71577290) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-hydroxymethyl]quinolin-6-yl]thiourea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-hydroxymethyl]quinolin-6-yl]thiourea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-hydroxymethyl]quinolin-6-yl]thiourea is C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(NC(=S)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc12.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-hydroxymethyl]quinolin-6-yl]thiourea?
The InChIKey is VEMWSEYGQMGSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F6N4OS/c1-2-15-14-38-8-6-16(15)9-24(38)25(39)21-5-7-35-23-4-3-19(13-22(21)23)36-26(40)37-20-11-17(27(29,30)31)10-18(12-20)28(32,33)34/h2-5,7,10-13,15-16,24-25,39H,1,6,8-9,14H2,(H2,36,37,40).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-hydroxymethyl]quinolin-6-yl]thiourea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-hydroxymethyl]quinolin-6-yl]thiourea has a molecular weight of 580.60 g/mol, XLogP of 7.01, 5 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-[4-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-hydroxymethyl]quinolin-6-yl]thiourea is sourced from PubChem (CID 71577290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).