1-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-morpholin-4-ylethyl)thiourea

C17H32N4OS — CID 11943338

IUPAC1-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-morpholin-4-ylethyl)thiourea
SMILESCC[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)NCCN1CCOCC1
InChIInChI=1S/C17H32N4OS/c1-2-14-13-21-5-3-15(14)11-16(21)12-19-17(23)18-4-6-20-7-9-22-10-8-20/h14-16H,2-13H2,1H3,(H2,18,19,23)/t14-,15-,16+/m0/s1
InChIKeyQXUSIUUIOTVUKG-HRCADAONSA-N
MW340.54 g/mol
LogP0.90
Rot. Bonds6

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

1-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-morpholin-4-ylethyl)thiourea (PubChem CID 11943338) has the molecular formula C17H32N4OS and a molecular weight of 340.54 g/mol. Its IUPAC name is 1-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-morpholin-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-morpholin-4-ylethyl)thiourea
PubChem CID11943338
Molecular FormulaC17H32N4OS
Molecular Weight340.54 g/mol
Exact Mass340.23
IUPAC Name1-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-morpholin-4-ylethyl)thiourea
SMILESCC[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)NCCN1CCOCC1
InChIInChI=1S/C17H32N4OS/c1-2-14-13-21-5-3-15(14)11-16(21)12-19-17(23)18-4-6-20-7-9-22-10-8-20/h14-16H,2-13H2,1H3,(H2,18,19,23)/t14-,15-,16+/m0/s1
InChIKeyQXUSIUUIOTVUKG-HRCADAONSA-N
XLogP0.90
TPSA39.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.54
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-morpholin-4-ylethyl)thiourea?
The IUPAC name of 1-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-morpholin-4-ylethyl)thiourea (CID 11943338) is 1-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-morpholin-4-ylethyl)thiourea.
What is the SMILES notation for 1-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-morpholin-4-ylethyl)thiourea?
The canonical SMILES for 1-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-morpholin-4-ylethyl)thiourea is CC[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)NCCN1CCOCC1.
What is the InChIKey of 1-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-morpholin-4-ylethyl)thiourea?
The InChIKey is QXUSIUUIOTVUKG-HRCADAONSA-N. The full InChI is InChI=1S/C17H32N4OS/c1-2-14-13-21-5-3-15(14)11-16(21)12-19-17(23)18-4-6-20-7-9-22-10-8-20/h14-16H,2-13H2,1H3,(H2,18,19,23)/t14-,15-,16+/m0/s1.
What are the key properties of 1-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-morpholin-4-ylethyl)thiourea?
1-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-morpholin-4-ylethyl)thiourea has a molecular weight of 340.54 g/mol, XLogP of 0.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(2-morpholin-4-ylethyl)thiourea is sourced from PubChem (CID 11943338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).