1-(2,2-dimethylpropyl)-1-(2-hydroxyethyl)-3-(2-methylsulfanylethoxy)urea

C11H24N2O3S — CID 167911736

IUPAC1-(2,2-dimethylpropyl)-1-(2-hydroxyethyl)-3-(2-methylsulfanylethoxy)urea
SMILESCSCCONC(=O)N(CCO)CC(C)(C)C
InChIInChI=1S/C11H24N2O3S/c1-11(2,3)9-13(5-6-14)10(15)12-16-7-8-17-4/h14H,5-9H2,1-4H3,(H,12,15)
InChIKeyULIJOXCPGKAPOM-UHFFFAOYSA-N
MW264.39 g/mol
LogP1.33
Rot. Bonds7

About 1-(2,2-dimethylpropyl)-1-(2-hydroxyethyl)-3-(2-methylsulfanylethoxy)urea

1-(2,2-dimethylpropyl)-1-(2-hydroxyethyl)-3-(2-methylsulfanylethoxy)urea (PubChem CID 167911736) has the molecular formula C11H24N2O3S and a molecular weight of 264.39 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-1-(2-hydroxyethyl)-3-(2-methylsulfanylethoxy)urea.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-1-(2-hydroxyethyl)-3-(2-methylsulfanylethoxy)urea
PubChem CID167911736
Molecular FormulaC11H24N2O3S
Molecular Weight264.39 g/mol
Exact Mass264.15
IUPAC Name1-(2,2-dimethylpropyl)-1-(2-hydroxyethyl)-3-(2-methylsulfanylethoxy)urea
SMILESCSCCONC(=O)N(CCO)CC(C)(C)C
InChIInChI=1S/C11H24N2O3S/c1-11(2,3)9-13(5-6-14)10(15)12-16-7-8-17-4/h14H,5-9H2,1-4H3,(H,12,15)
InChIKeyULIJOXCPGKAPOM-UHFFFAOYSA-N
XLogP1.33
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-1-(2-hydroxyethyl)-3-(2-methylsulfanylethoxy)urea?
The IUPAC name of 1-(2,2-dimethylpropyl)-1-(2-hydroxyethyl)-3-(2-methylsulfanylethoxy)urea (CID 167911736) is 1-(2,2-dimethylpropyl)-1-(2-hydroxyethyl)-3-(2-methylsulfanylethoxy)urea.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-1-(2-hydroxyethyl)-3-(2-methylsulfanylethoxy)urea?
The canonical SMILES for 1-(2,2-dimethylpropyl)-1-(2-hydroxyethyl)-3-(2-methylsulfanylethoxy)urea is CSCCONC(=O)N(CCO)CC(C)(C)C.
What is the InChIKey of 1-(2,2-dimethylpropyl)-1-(2-hydroxyethyl)-3-(2-methylsulfanylethoxy)urea?
The InChIKey is ULIJOXCPGKAPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2O3S/c1-11(2,3)9-13(5-6-14)10(15)12-16-7-8-17-4/h14H,5-9H2,1-4H3,(H,12,15).
What are the key properties of 1-(2,2-dimethylpropyl)-1-(2-hydroxyethyl)-3-(2-methylsulfanylethoxy)urea?
1-(2,2-dimethylpropyl)-1-(2-hydroxyethyl)-3-(2-methylsulfanylethoxy)urea has a molecular weight of 264.39 g/mol, XLogP of 1.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-1-(2-hydroxyethyl)-3-(2-methylsulfanylethoxy)urea is sourced from PubChem (CID 167911736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).