1-(4-fluorophenyl)-3-[[5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea

C24H26FN5S2 — CID 74736322

IUPAC1-(4-fluorophenyl)-3-[[5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
SMILESCc1nc(-c2cccs2)cc(C2CN3CCC2CC3CNC(=S)Nc2ccc(F)cc2)n1
InChIInChI=1S/C24H26FN5S2/c1-15-27-21(12-22(28-15)23-3-2-10-32-23)20-14-30-9-8-16(20)11-19(30)13-26-24(31)29-18-6-4-17(25)5-7-18/h2-7,10,12,16,19-20H,8-9,11,13-14H2,1H3,(H2,26,29,31)
InChIKeyLAIPLNWFWXGNCG-UHFFFAOYSA-N
MW467.64 g/mol
LogP4.82
Rot. Bonds5

About 1-(4-fluorophenyl)-3-[[5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea

1-(4-fluorophenyl)-3-[[5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea (PubChem CID 74736322) has the molecular formula C24H26FN5S2 and a molecular weight of 467.64 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[[5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[[5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
PubChem CID74736322
Molecular FormulaC24H26FN5S2
Molecular Weight467.64 g/mol
Exact Mass467.16
IUPAC Name1-(4-fluorophenyl)-3-[[5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
SMILESCc1nc(-c2cccs2)cc(C2CN3CCC2CC3CNC(=S)Nc2ccc(F)cc2)n1
InChIInChI=1S/C24H26FN5S2/c1-15-27-21(12-22(28-15)23-3-2-10-32-23)20-14-30-9-8-16(20)11-19(30)13-26-24(31)29-18-6-4-17(25)5-7-18/h2-7,10,12,16,19-20H,8-9,11,13-14H2,1H3,(H2,26,29,31)
InChIKeyLAIPLNWFWXGNCG-UHFFFAOYSA-N
XLogP4.82
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.64
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluorophenyl)-3-[[(2R,4S,5R)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
CID 40780156
N-[[(2R,4S,5S)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide
CID 162808666
4-methyl-N-[[(2R,4R,5R)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
CID 162795837
N-[[(2R,4S,5R)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-phenoxyacetamide
CID 26742386
N-[[(2R,4S,5R)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
CID 26742404
[(2R,4R,5R)-5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate
CID 163166501
N-[[5-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide
CID 74734326
1-[[5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-chlorophenyl)urea
CID 74734569
1-[(5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-(4-fluorophenyl)thiourea
CID 73149516
1-[[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea
CID 25388872
N-[[(2R,4S,5S)-5-[6-(2-bromophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]cyclohexanecarboxamide
CID 163142726
1-[[(2R,4S,5R)-5-(2-methyl-6-phenylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea
CID 26742382

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[[5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea?
The IUPAC name of 1-(4-fluorophenyl)-3-[[5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea (CID 74736322) is 1-(4-fluorophenyl)-3-[[5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[[5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[[5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea is Cc1nc(-c2cccs2)cc(C2CN3CCC2CC3CNC(=S)Nc2ccc(F)cc2)n1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[[5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea?
The InChIKey is LAIPLNWFWXGNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5S2/c1-15-27-21(12-22(28-15)23-3-2-10-32-23)20-14-30-9-8-16(20)11-19(30)13-26-24(31)29-18-6-4-17(25)5-7-18/h2-7,10,12,16,19-20H,8-9,11,13-14H2,1H3,(H2,26,29,31).
What are the key properties of 1-(4-fluorophenyl)-3-[[5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea?
1-(4-fluorophenyl)-3-[[5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea has a molecular weight of 467.64 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[[5-(2-methyl-6-thiophen-2-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea is sourced from PubChem (CID 74736322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).