1-(2-methoxyethyl)-3-[[(2R,4S,5S)-5-[[methyl(prop-2-enyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea

C17H32N4OS — CID 40779630

IUPAC1-(2-methoxyethyl)-3-[[(2R,4S,5S)-5-[[methyl(prop-2-enyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
SMILESC=CCN(C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)NCCOC
InChIInChI=1S/C17H32N4OS/c1-4-7-20(2)12-15-13-21-8-5-14(15)10-16(21)11-19-17(23)18-6-9-22-3/h4,14-16H,1,5-13H2,2-3H3,(H2,18,19,23)/t14-,15-,16+/m0/s1
InChIKeyYFEBVOJPUQKYJV-HRCADAONSA-N
MW340.54 g/mol
LogP0.93
Rot. Bonds9

About 1-(2-methoxyethyl)-3-[[(2R,4S,5S)-5-[[methyl(prop-2-enyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea

1-(2-methoxyethyl)-3-[[(2R,4S,5S)-5-[[methyl(prop-2-enyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea (PubChem CID 40779630) has the molecular formula C17H32N4OS and a molecular weight of 340.54 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-[[(2R,4S,5S)-5-[[methyl(prop-2-enyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-[[(2R,4S,5S)-5-[[methyl(prop-2-enyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
PubChem CID40779630
Molecular FormulaC17H32N4OS
Molecular Weight340.54 g/mol
Exact Mass340.23
IUPAC Name1-(2-methoxyethyl)-3-[[(2R,4S,5S)-5-[[methyl(prop-2-enyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
SMILESC=CCN(C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)NCCOC
InChIInChI=1S/C17H32N4OS/c1-4-7-20(2)12-15-13-21-8-5-14(15)10-16(21)11-19-17(23)18-6-9-22-3/h4,14-16H,1,5-13H2,2-3H3,(H2,18,19,23)/t14-,15-,16+/m0/s1
InChIKeyYFEBVOJPUQKYJV-HRCADAONSA-N
XLogP0.93
TPSA39.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.54
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-methoxyethyl)-3-[[(2R,4S,5S)-5-[[methyl(prop-2-enyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea?
The IUPAC name of 1-(2-methoxyethyl)-3-[[(2R,4S,5S)-5-[[methyl(prop-2-enyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea (CID 40779630) is 1-(2-methoxyethyl)-3-[[(2R,4S,5S)-5-[[methyl(prop-2-enyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-(2-methoxyethyl)-3-[[(2R,4S,5S)-5-[[methyl(prop-2-enyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea?
The canonical SMILES for 1-(2-methoxyethyl)-3-[[(2R,4S,5S)-5-[[methyl(prop-2-enyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea is C=CCN(C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)NCCOC.
What is the InChIKey of 1-(2-methoxyethyl)-3-[[(2R,4S,5S)-5-[[methyl(prop-2-enyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea?
The InChIKey is YFEBVOJPUQKYJV-HRCADAONSA-N. The full InChI is InChI=1S/C17H32N4OS/c1-4-7-20(2)12-15-13-21-8-5-14(15)10-16(21)11-19-17(23)18-6-9-22-3/h4,14-16H,1,5-13H2,2-3H3,(H2,18,19,23)/t14-,15-,16+/m0/s1.
What are the key properties of 1-(2-methoxyethyl)-3-[[(2R,4S,5S)-5-[[methyl(prop-2-enyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea?
1-(2-methoxyethyl)-3-[[(2R,4S,5S)-5-[[methyl(prop-2-enyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea has a molecular weight of 340.54 g/mol, XLogP of 0.93, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-[[(2R,4S,5S)-5-[[methyl(prop-2-enyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea is sourced from PubChem (CID 40779630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).