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

C20H37N5O2S — CID 28991054

IUPAC1-(2-morpholin-4-ylethyl)-3-[[(2R,4S,5S)-5-(morpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
SMILESS=C(NCCN1CCOCC1)NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCOCC1
InChIInChI=1S/C20H37N5O2S/c28-20(21-2-4-23-5-9-26-10-6-23)22-14-19-13-17-1-3-25(19)16-18(17)15-24-7-11-27-12-8-24/h17-19H,1-16H2,(H2,21,22,28)/t17-,18-,19+/m0/s1
InChIKeyQZZSXGHBBNROIN-GBESFXJTSA-N
MW411.62 g/mol
LogP-0.17
Rot. Bonds7

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

1-(2-morpholin-4-ylethyl)-3-[[(2R,4S,5S)-5-(morpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea (PubChem CID 28991054) has the molecular formula C20H37N5O2S and a molecular weight of 411.62 g/mol. Its IUPAC name is 1-(2-morpholin-4-ylethyl)-3-[[(2R,4S,5S)-5-(morpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-(2-morpholin-4-ylethyl)-3-[[(2R,4S,5S)-5-(morpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
PubChem CID28991054
Molecular FormulaC20H37N5O2S
Molecular Weight411.62 g/mol
Exact Mass411.27
IUPAC Name1-(2-morpholin-4-ylethyl)-3-[[(2R,4S,5S)-5-(morpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
SMILESS=C(NCCN1CCOCC1)NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCOCC1
InChIInChI=1S/C20H37N5O2S/c28-20(21-2-4-23-5-9-26-10-6-23)22-14-19-13-17-1-3-25(19)16-18(17)15-24-7-11-27-12-8-24/h17-19H,1-16H2,(H2,21,22,28)/t17-,18-,19+/m0/s1
InChIKeyQZZSXGHBBNROIN-GBESFXJTSA-N
XLogP-0.17
TPSA52.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.62
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2-morpholin-4-ylethyl)-3-[[(2R,4S,5S)-5-(morpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea?
The IUPAC name of 1-(2-morpholin-4-ylethyl)-3-[[(2R,4S,5S)-5-(morpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea (CID 28991054) is 1-(2-morpholin-4-ylethyl)-3-[[(2R,4S,5S)-5-(morpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-(2-morpholin-4-ylethyl)-3-[[(2R,4S,5S)-5-(morpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea?
The canonical SMILES for 1-(2-morpholin-4-ylethyl)-3-[[(2R,4S,5S)-5-(morpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea is S=C(NCCN1CCOCC1)NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCOCC1.
What is the InChIKey of 1-(2-morpholin-4-ylethyl)-3-[[(2R,4S,5S)-5-(morpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea?
The InChIKey is QZZSXGHBBNROIN-GBESFXJTSA-N. The full InChI is InChI=1S/C20H37N5O2S/c28-20(21-2-4-23-5-9-26-10-6-23)22-14-19-13-17-1-3-25(19)16-18(17)15-24-7-11-27-12-8-24/h17-19H,1-16H2,(H2,21,22,28)/t17-,18-,19+/m0/s1.
What are the key properties of 1-(2-morpholin-4-ylethyl)-3-[[(2R,4S,5S)-5-(morpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea?
1-(2-morpholin-4-ylethyl)-3-[[(2R,4S,5S)-5-(morpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea has a molecular weight of 411.62 g/mol, XLogP of -0.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-morpholin-4-ylethyl)-3-[[(2R,4S,5S)-5-(morpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea is sourced from PubChem (CID 28991054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).