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

C17H20FN3S — CID 73149516

IUPAC1-[(5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-(4-fluorophenyl)thiourea
SMILESC#CC1CN2CCC1CC2CNC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C17H20FN3S/c1-2-12-11-21-8-7-13(12)9-16(21)10-19-17(22)20-15-5-3-14(18)4-6-15/h1,3-6,12-13,16H,7-11H2,(H2,19,20,22)
InChIKeyFCJQAGZCULMHPP-UHFFFAOYSA-N
MW317.43 g/mol
LogP2.46
Rot. Bonds3

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

1-[(5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-(4-fluorophenyl)thiourea (PubChem CID 73149516) has the molecular formula C17H20FN3S and a molecular weight of 317.43 g/mol. Its IUPAC name is 1-[(5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[(5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-(4-fluorophenyl)thiourea
PubChem CID73149516
Molecular FormulaC17H20FN3S
Molecular Weight317.43 g/mol
Exact Mass317.14
IUPAC Name1-[(5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-(4-fluorophenyl)thiourea
SMILESC#CC1CN2CCC1CC2CNC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C17H20FN3S/c1-2-12-11-21-8-7-13(12)9-16(21)10-19-17(22)20-15-5-3-14(18)4-6-15/h1,3-6,12-13,16H,7-11H2,(H2,19,20,22)
InChIKeyFCJQAGZCULMHPP-UHFFFAOYSA-N
XLogP2.46
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-(furan-2-ylmethyl)thiourea
CID 73149518
1-[[5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylthiourea
CID 74736003
N-[4-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide
CID 11943416
1-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-phenylthiourea
CID 74714285
[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-bromophenyl)carbamate
CID 11943204
1-[[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-methoxyphenyl)thiourea
CID 162796244
[(2R,4S,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-bromophenyl)carbamate
CID 163066855
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
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,5R)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1-phenylmethanesulfonamide
CID 162797037
4-[(5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl)methylamino]-4-oxobutanoic acid
CID 73149528
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

Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-(4-fluorophenyl)thiourea?
The IUPAC name of 1-[(5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-(4-fluorophenyl)thiourea (CID 73149516) is 1-[(5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-[(5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-[(5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-(4-fluorophenyl)thiourea is C#CC1CN2CCC1CC2CNC(=S)Nc1ccc(F)cc1.
What is the InChIKey of 1-[(5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-(4-fluorophenyl)thiourea?
The InChIKey is FCJQAGZCULMHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3S/c1-2-12-11-21-8-7-13(12)9-16(21)10-19-17(22)20-15-5-3-14(18)4-6-15/h1,3-6,12-13,16H,7-11H2,(H2,19,20,22).
What are the key properties of 1-[(5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-(4-fluorophenyl)thiourea?
1-[(5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-(4-fluorophenyl)thiourea has a molecular weight of 317.43 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 73149516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).