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

C18H34N4OS — CID 25389345

IUPAC1-(2-methoxyethyl)-3-[[(2R,4S,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
SMILESCOCCNC(=S)NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCCCC1
InChIInChI=1S/C18H34N4OS/c1-23-10-6-19-18(24)20-12-17-11-15-5-9-22(17)14-16(15)13-21-7-3-2-4-8-21/h15-17H,2-14H2,1H3,(H2,19,20,24)/t15-,16-,17+/m0/s1
InChIKeyRDUJRPLBEGVJLZ-YESZJQIVSA-N
MW354.56 g/mol
LogP1.29
Rot. Bonds7

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

1-(2-methoxyethyl)-3-[[(2R,4S,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea (PubChem CID 25389345) has the molecular formula C18H34N4OS and a molecular weight of 354.56 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-[[(2R,4S,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-[[(2R,4S,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
PubChem CID25389345
Molecular FormulaC18H34N4OS
Molecular Weight354.56 g/mol
Exact Mass354.25
IUPAC Name1-(2-methoxyethyl)-3-[[(2R,4S,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
SMILESCOCCNC(=S)NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCCCC1
InChIInChI=1S/C18H34N4OS/c1-23-10-6-19-18(24)20-12-17-11-15-5-9-22(17)14-16(15)13-21-7-3-2-4-8-21/h15-17H,2-14H2,1H3,(H2,19,20,24)/t15-,16-,17+/m0/s1
InChIKeyRDUJRPLBEGVJLZ-YESZJQIVSA-N
XLogP1.29
TPSA39.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.56
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea?
The IUPAC name of 1-(2-methoxyethyl)-3-[[(2R,4S,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea (CID 25389345) is 1-(2-methoxyethyl)-3-[[(2R,4S,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-(2-methoxyethyl)-3-[[(2R,4S,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea?
The canonical SMILES for 1-(2-methoxyethyl)-3-[[(2R,4S,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea is COCCNC(=S)NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCCCC1.
What is the InChIKey of 1-(2-methoxyethyl)-3-[[(2R,4S,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea?
The InChIKey is RDUJRPLBEGVJLZ-YESZJQIVSA-N. The full InChI is InChI=1S/C18H34N4OS/c1-23-10-6-19-18(24)20-12-17-11-15-5-9-22(17)14-16(15)13-21-7-3-2-4-8-21/h15-17H,2-14H2,1H3,(H2,19,20,24)/t15-,16-,17+/m0/s1.
What are the key properties of 1-(2-methoxyethyl)-3-[[(2R,4S,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea?
1-(2-methoxyethyl)-3-[[(2R,4S,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea has a molecular weight of 354.56 g/mol, XLogP of 1.29, 7 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-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea is sourced from PubChem (CID 25389345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).