N-cyclooctyl-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide

C23H38N4O2S2 — CID 12005418

IUPACN-cyclooctyl-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide
SMILESO=C(CNC(=S)N(CCCN1CCOCC1)Cc1cccs1)NC1CCCCCCC1
InChIInChI=1S/C23H38N4O2S2/c28-22(25-20-8-4-2-1-3-5-9-20)18-24-23(30)27(19-21-10-6-17-31-21)12-7-11-26-13-15-29-16-14-26/h6,10,17,20H,1-5,7-9,11-16,18-19H2,(H,24,30)(H,25,28)
InChIKeyIBDHDUUMSSUFHO-UHFFFAOYSA-N
MW466.72 g/mol
LogP3.38
Rot. Bonds9

About N-cyclooctyl-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide

N-cyclooctyl-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide (PubChem CID 12005418) has the molecular formula C23H38N4O2S2 and a molecular weight of 466.72 g/mol. Its IUPAC name is N-cyclooctyl-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide.

Molecular Properties

Compound NameN-cyclooctyl-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide
PubChem CID12005418
Molecular FormulaC23H38N4O2S2
Molecular Weight466.72 g/mol
Exact Mass466.24
IUPAC NameN-cyclooctyl-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide
SMILESO=C(CNC(=S)N(CCCN1CCOCC1)Cc1cccs1)NC1CCCCCCC1
InChIInChI=1S/C23H38N4O2S2/c28-22(25-20-8-4-2-1-3-5-9-20)18-24-23(30)27(19-21-10-6-17-31-21)12-7-11-26-13-15-29-16-14-26/h6,10,17,20H,1-5,7-9,11-16,18-19H2,(H,24,30)(H,25,28)
InChIKeyIBDHDUUMSSUFHO-UHFFFAOYSA-N
XLogP3.38
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.72
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-cyclooctyl-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide?
The IUPAC name of N-cyclooctyl-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide (CID 12005418) is N-cyclooctyl-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide.
What is the SMILES notation for N-cyclooctyl-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide?
The canonical SMILES for N-cyclooctyl-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide is O=C(CNC(=S)N(CCCN1CCOCC1)Cc1cccs1)NC1CCCCCCC1.
What is the InChIKey of N-cyclooctyl-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide?
The InChIKey is IBDHDUUMSSUFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O2S2/c28-22(25-20-8-4-2-1-3-5-9-20)18-24-23(30)27(19-21-10-6-17-31-21)12-7-11-26-13-15-29-16-14-26/h6,10,17,20H,1-5,7-9,11-16,18-19H2,(H,24,30)(H,25,28).
What are the key properties of N-cyclooctyl-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide?
N-cyclooctyl-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide has a molecular weight of 466.72 g/mol, XLogP of 3.38, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclooctyl-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide is sourced from PubChem (CID 12005418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).