1-(2-methoxyethyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea

C17H27N3OS2 — CID 3218172

IUPAC1-(2-methoxyethyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
SMILESCOCCNC(=S)NC1CC2CCCC(C1)N2Cc1cccs1
InChIInChI=1S/C17H27N3OS2/c1-21-8-7-18-17(22)19-13-10-14-4-2-5-15(11-13)20(14)12-16-6-3-9-23-16/h3,6,9,13-15H,2,4-5,7-8,10-12H2,1H3,(H2,18,19,22)
InChIKeyLOZAOUWOPFKXQD-UHFFFAOYSA-N
MW353.56 g/mol
LogP2.74
Rot. Bonds6

About 1-(2-methoxyethyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea

1-(2-methoxyethyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea (PubChem CID 3218172) has the molecular formula C17H27N3OS2 and a molecular weight of 353.56 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
PubChem CID3218172
Molecular FormulaC17H27N3OS2
Molecular Weight353.56 g/mol
Exact Mass353.16
IUPAC Name1-(2-methoxyethyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
SMILESCOCCNC(=S)NC1CC2CCCC(C1)N2Cc1cccs1
InChIInChI=1S/C17H27N3OS2/c1-21-8-7-18-17(22)19-13-10-14-4-2-5-15(11-13)20(14)12-16-6-3-9-23-16/h3,6,9,13-15H,2,4-5,7-8,10-12H2,1H3,(H2,18,19,22)
InChIKeyLOZAOUWOPFKXQD-UHFFFAOYSA-N
XLogP2.74
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.56
LogP ≤ 52.74
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-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea?
The IUPAC name of 1-(2-methoxyethyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea (CID 3218172) is 1-(2-methoxyethyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea.
What is the SMILES notation for 1-(2-methoxyethyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea?
The canonical SMILES for 1-(2-methoxyethyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea is COCCNC(=S)NC1CC2CCCC(C1)N2Cc1cccs1.
What is the InChIKey of 1-(2-methoxyethyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea?
The InChIKey is LOZAOUWOPFKXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3OS2/c1-21-8-7-18-17(22)19-13-10-14-4-2-5-15(11-13)20(14)12-16-6-3-9-23-16/h3,6,9,13-15H,2,4-5,7-8,10-12H2,1H3,(H2,18,19,22).
What are the key properties of 1-(2-methoxyethyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea?
1-(2-methoxyethyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea has a molecular weight of 353.56 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-[9-(thiophen-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea is sourced from PubChem (CID 3218172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).