1-(1-adamantyl)-3-(13-methylsulfonyltridecyl)urea

C25H46N2O3S — CID 58115180

IUPAC1-(1-adamantyl)-3-(13-methylsulfonyltridecyl)urea
SMILESCS(=O)(=O)CCCCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H46N2O3S/c1-31(29,30)14-12-10-8-6-4-2-3-5-7-9-11-13-26-24(28)27-25-18-21-15-22(19-25)17-23(16-21)20-25/h21-23H,2-20H2,1H3,(H2,26,27,28)
InChIKeyAGJUBJKXDYCLJG-UHFFFAOYSA-N
MW454.72 g/mol
LogP5.59
Rot. Bonds15

About 1-(1-adamantyl)-3-(13-methylsulfonyltridecyl)urea

1-(1-adamantyl)-3-(13-methylsulfonyltridecyl)urea (PubChem CID 58115180) has the molecular formula C25H46N2O3S and a molecular weight of 454.72 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-(13-methylsulfonyltridecyl)urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-(13-methylsulfonyltridecyl)urea
PubChem CID58115180
Molecular FormulaC25H46N2O3S
Molecular Weight454.72 g/mol
Exact Mass454.32
IUPAC Name1-(1-adamantyl)-3-(13-methylsulfonyltridecyl)urea
SMILESCS(=O)(=O)CCCCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H46N2O3S/c1-31(29,30)14-12-10-8-6-4-2-3-5-7-9-11-13-26-24(28)27-25-18-21-15-22(19-25)17-23(16-21)20-25/h21-23H,2-20H2,1H3,(H2,26,27,28)
InChIKeyAGJUBJKXDYCLJG-UHFFFAOYSA-N
XLogP5.59
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.72
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-(13-methylsulfonyltridecyl)urea?
The IUPAC name of 1-(1-adamantyl)-3-(13-methylsulfonyltridecyl)urea (CID 58115180) is 1-(1-adamantyl)-3-(13-methylsulfonyltridecyl)urea.
What is the SMILES notation for 1-(1-adamantyl)-3-(13-methylsulfonyltridecyl)urea?
The canonical SMILES for 1-(1-adamantyl)-3-(13-methylsulfonyltridecyl)urea is CS(=O)(=O)CCCCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-(13-methylsulfonyltridecyl)urea?
The InChIKey is AGJUBJKXDYCLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46N2O3S/c1-31(29,30)14-12-10-8-6-4-2-3-5-7-9-11-13-26-24(28)27-25-18-21-15-22(19-25)17-23(16-21)20-25/h21-23H,2-20H2,1H3,(H2,26,27,28).
What are the key properties of 1-(1-adamantyl)-3-(13-methylsulfonyltridecyl)urea?
1-(1-adamantyl)-3-(13-methylsulfonyltridecyl)urea has a molecular weight of 454.72 g/mol, XLogP of 5.59, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-(13-methylsulfonyltridecyl)urea is sourced from PubChem (CID 58115180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).