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

C19H36N4OS — CID 25389384

IUPAC1-(2-methoxyethyl)-3-[[(2R,4S,5S)-5-[(4-methylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
SMILESCOCCNC(=S)NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCC(C)CC1
InChIInChI=1S/C19H36N4OS/c1-15-3-7-22(8-4-15)13-17-14-23-9-5-16(17)11-18(23)12-21-19(25)20-6-10-24-2/h15-18H,3-14H2,1-2H3,(H2,20,21,25)/t16-,17-,18+/m0/s1
InChIKeyUVPFCOOBQTVCAY-OKZBNKHCSA-N
MW368.59 g/mol
LogP1.54
Rot. Bonds7

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

1-(2-methoxyethyl)-3-[[(2R,4S,5S)-5-[(4-methylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea (PubChem CID 25389384) has the molecular formula C19H36N4OS and a molecular weight of 368.59 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-[[(2R,4S,5S)-5-[(4-methylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-[[(2R,4S,5S)-5-[(4-methylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
PubChem CID25389384
Molecular FormulaC19H36N4OS
Molecular Weight368.59 g/mol
Exact Mass368.26
IUPAC Name1-(2-methoxyethyl)-3-[[(2R,4S,5S)-5-[(4-methylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
SMILESCOCCNC(=S)NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCC(C)CC1
InChIInChI=1S/C19H36N4OS/c1-15-3-7-22(8-4-15)13-17-14-23-9-5-16(17)11-18(23)12-21-19(25)20-6-10-24-2/h15-18H,3-14H2,1-2H3,(H2,20,21,25)/t16-,17-,18+/m0/s1
InChIKeyUVPFCOOBQTVCAY-OKZBNKHCSA-N
XLogP1.54
TPSA39.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.59
LogP ≤ 51.54
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-[(4-methylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea?
The IUPAC name of 1-(2-methoxyethyl)-3-[[(2R,4S,5S)-5-[(4-methylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea (CID 25389384) is 1-(2-methoxyethyl)-3-[[(2R,4S,5S)-5-[(4-methylpiperidin-1-yl)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-[(4-methylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea?
The canonical SMILES for 1-(2-methoxyethyl)-3-[[(2R,4S,5S)-5-[(4-methylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea is COCCNC(=S)NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCC(C)CC1.
What is the InChIKey of 1-(2-methoxyethyl)-3-[[(2R,4S,5S)-5-[(4-methylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea?
The InChIKey is UVPFCOOBQTVCAY-OKZBNKHCSA-N. The full InChI is InChI=1S/C19H36N4OS/c1-15-3-7-22(8-4-15)13-17-14-23-9-5-16(17)11-18(23)12-21-19(25)20-6-10-24-2/h15-18H,3-14H2,1-2H3,(H2,20,21,25)/t16-,17-,18+/m0/s1.
What are the key properties of 1-(2-methoxyethyl)-3-[[(2R,4S,5S)-5-[(4-methylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea?
1-(2-methoxyethyl)-3-[[(2R,4S,5S)-5-[(4-methylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea has a molecular weight of 368.59 g/mol, XLogP of 1.54, 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-[(4-methylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea is sourced from PubChem (CID 25389384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).