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

C17H32N4OS2 — CID 28991151

IUPAC1-(2-methoxyethyl)-3-[[(2R,4S,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
SMILESCOCCNC(=S)NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCSCC1
InChIInChI=1S/C17H32N4OS2/c1-22-7-3-18-17(23)19-11-16-10-14-2-4-21(16)13-15(14)12-20-5-8-24-9-6-20/h14-16H,2-13H2,1H3,(H2,18,19,23)/t14-,15-,16+/m0/s1
InChIKeyDJDFICGTUUCDHP-HRCADAONSA-N
MW372.60 g/mol
LogP0.86
Rot. Bonds7

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

1-(2-methoxyethyl)-3-[[(2R,4S,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea (PubChem CID 28991151) has the molecular formula C17H32N4OS2 and a molecular weight of 372.60 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-[[(2R,4S,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-[[(2R,4S,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
PubChem CID28991151
Molecular FormulaC17H32N4OS2
Molecular Weight372.60 g/mol
Exact Mass372.20
IUPAC Name1-(2-methoxyethyl)-3-[[(2R,4S,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
SMILESCOCCNC(=S)NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCSCC1
InChIInChI=1S/C17H32N4OS2/c1-22-7-3-18-17(23)19-11-16-10-14-2-4-21(16)13-15(14)12-20-5-8-24-9-6-20/h14-16H,2-13H2,1H3,(H2,18,19,23)/t14-,15-,16+/m0/s1
InChIKeyDJDFICGTUUCDHP-HRCADAONSA-N
XLogP0.86
TPSA39.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.60
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxyethyl)-3-[[5-[(4-methylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
CID 74451030
1-phenyl-3-[[(2S,4R,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
CID 162796992
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
1-(furan-2-ylmethyl)-3-[[5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
CID 74579570
1-(furan-2-ylmethyl)-3-[[(2S,4R,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
CID 163092860
N-[[5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(trifluoromethyl)benzamide
CID 74451049
2-methoxy-N-[[5-(morpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide
CID 74579469
1-(furan-2-ylmethyl)-3-[[(2R,4S,5R)-5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
CID 162796002
1-(3-methoxypropyl)-3-(2-thiomorpholin-4-ylethyl)thiourea
CID 103659104
1-[[(2R,4S,5S)-5-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-thiophen-3-ylurea
CID 40780172
1-[[(2R,4S,5S)-5-[(4-methylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea
CID 25389380
1-(4-acetylphenyl)-3-[[(2S,4R,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 162945188

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-[[(2R,4S,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea?
The IUPAC name of 1-(2-methoxyethyl)-3-[[(2R,4S,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea (CID 28991151) is 1-(2-methoxyethyl)-3-[[(2R,4S,5S)-5-(thiomorpholin-4-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-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea?
The canonical SMILES for 1-(2-methoxyethyl)-3-[[(2R,4S,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea is COCCNC(=S)NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCSCC1.
What is the InChIKey of 1-(2-methoxyethyl)-3-[[(2R,4S,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea?
The InChIKey is DJDFICGTUUCDHP-HRCADAONSA-N. The full InChI is InChI=1S/C17H32N4OS2/c1-22-7-3-18-17(23)19-11-16-10-14-2-4-21(16)13-15(14)12-20-5-8-24-9-6-20/h14-16H,2-13H2,1H3,(H2,18,19,23)/t14-,15-,16+/m0/s1.
What are the key properties of 1-(2-methoxyethyl)-3-[[(2R,4S,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea?
1-(2-methoxyethyl)-3-[[(2R,4S,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea has a molecular weight of 372.60 g/mol, XLogP of 0.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-[[(2R,4S,5S)-5-(thiomorpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea is sourced from PubChem (CID 28991151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).