1-[[5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylthiourea

C26H34FN5S — CID 74736003

IUPAC1-[[5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylthiourea
SMILESFc1ccc(N2CCN(CC3CN4CCC3CC4CNC(=S)Nc3ccccc3)CC2)cc1
InChIInChI=1S/C26H34FN5S/c27-22-6-8-24(9-7-22)31-14-12-30(13-15-31)18-21-19-32-11-10-20(21)16-25(32)17-28-26(33)29-23-4-2-1-3-5-23/h1-9,20-21,25H,10-19H2,(H2,28,29,33)
InChIKeyCVIWDHBRDDTHKE-UHFFFAOYSA-N
MW467.66 g/mol
LogP3.64
Rot. Bonds6

About 1-[[5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylthiourea

1-[[5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylthiourea (PubChem CID 74736003) has the molecular formula C26H34FN5S and a molecular weight of 467.66 g/mol. Its IUPAC name is 1-[[5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[[5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylthiourea
PubChem CID74736003
Molecular FormulaC26H34FN5S
Molecular Weight467.66 g/mol
Exact Mass467.25
IUPAC Name1-[[5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylthiourea
SMILESFc1ccc(N2CCN(CC3CN4CCC3CC4CNC(=S)Nc3ccccc3)CC2)cc1
InChIInChI=1S/C26H34FN5S/c27-22-6-8-24(9-7-22)31-14-12-30(13-15-31)18-21-19-32-11-10-20(21)16-25(32)17-28-26(33)29-23-4-2-1-3-5-23/h1-9,20-21,25H,10-19H2,(H2,28,29,33)
InChIKeyCVIWDHBRDDTHKE-UHFFFAOYSA-N
XLogP3.64
TPSA33.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.66
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[(2R,4S,5R)-5-[(4-phenylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazol-1-ylphenyl)thiourea
CID 162795957
1-[[(2R,4S,5S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(furan-2-ylmethyl)thiourea
CID 40779773
1-phenyl-3-[[(2S,4R,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
CID 162796992
1-(3-fluorophenyl)-3-[[(2R,4S,5S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 40777171
1-[[(2R,4S,5R)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylthiourea
CID 162854631
1-(4-pyrazol-1-ylphenyl)-3-[[5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
CID 74736060
1-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-phenylthiourea
CID 74714285
1-[[(2S,4R,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazol-1-ylphenyl)thiourea
CID 163017246
N-(4-pyrazol-1-ylphenyl)-4-[[6-[[(4-pyrazol-1-ylphenyl)carbamothioylamino]methyl]-1-azabicyclo[2.2.2]octan-3-yl]methyl]piperazine-1-carbothioamide
CID 75061407
N-[[(2R,4S,5R)-5-[(4-phenylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide
CID 162853210
1-[[(2S,4R,5S)-5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-[4-(dimethylamino)phenyl]thiourea
CID 162945546
N-[[(2R,4S,5S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 40777233

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylthiourea?
The IUPAC name of 1-[[5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylthiourea (CID 74736003) is 1-[[5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylthiourea.
What is the SMILES notation for 1-[[5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylthiourea?
The canonical SMILES for 1-[[5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylthiourea is Fc1ccc(N2CCN(CC3CN4CCC3CC4CNC(=S)Nc3ccccc3)CC2)cc1.
What is the InChIKey of 1-[[5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylthiourea?
The InChIKey is CVIWDHBRDDTHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN5S/c27-22-6-8-24(9-7-22)31-14-12-30(13-15-31)18-21-19-32-11-10-20(21)16-25(32)17-28-26(33)29-23-4-2-1-3-5-23/h1-9,20-21,25H,10-19H2,(H2,28,29,33).
What are the key properties of 1-[[5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylthiourea?
1-[[5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylthiourea has a molecular weight of 467.66 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylthiourea is sourced from PubChem (CID 74736003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).