1-(2-tert-butylsulfanylethyl)-3-(2-cyclopentylethyl)urea

C14H28N2OS — CID 86884513

IUPAC1-(2-tert-butylsulfanylethyl)-3-(2-cyclopentylethyl)urea
SMILESCC(C)(C)SCCNC(=O)NCCC1CCCC1
InChIInChI=1S/C14H28N2OS/c1-14(2,3)18-11-10-16-13(17)15-9-8-12-6-4-5-7-12/h12H,4-11H2,1-3H3,(H2,15,16,17)
InChIKeyZOBNAOUKFBOFKN-UHFFFAOYSA-N
MW272.46 g/mol
LogP3.40
Rot. Bonds6

About 1-(2-tert-butylsulfanylethyl)-3-(2-cyclopentylethyl)urea

1-(2-tert-butylsulfanylethyl)-3-(2-cyclopentylethyl)urea (PubChem CID 86884513) has the molecular formula C14H28N2OS and a molecular weight of 272.46 g/mol. Its IUPAC name is 1-(2-tert-butylsulfanylethyl)-3-(2-cyclopentylethyl)urea.

Molecular Properties

Compound Name1-(2-tert-butylsulfanylethyl)-3-(2-cyclopentylethyl)urea
PubChem CID86884513
Molecular FormulaC14H28N2OS
Molecular Weight272.46 g/mol
Exact Mass272.19
IUPAC Name1-(2-tert-butylsulfanylethyl)-3-(2-cyclopentylethyl)urea
SMILESCC(C)(C)SCCNC(=O)NCCC1CCCC1
InChIInChI=1S/C14H28N2OS/c1-14(2,3)18-11-10-16-13(17)15-9-8-12-6-4-5-7-12/h12H,4-11H2,1-3H3,(H2,15,16,17)
InChIKeyZOBNAOUKFBOFKN-UHFFFAOYSA-N
XLogP3.40
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.46
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(2-tert-butylsulfanylethyl)-3-(2-cyclopentylethyl)urea?
The IUPAC name of 1-(2-tert-butylsulfanylethyl)-3-(2-cyclopentylethyl)urea (CID 86884513) is 1-(2-tert-butylsulfanylethyl)-3-(2-cyclopentylethyl)urea.
What is the SMILES notation for 1-(2-tert-butylsulfanylethyl)-3-(2-cyclopentylethyl)urea?
The canonical SMILES for 1-(2-tert-butylsulfanylethyl)-3-(2-cyclopentylethyl)urea is CC(C)(C)SCCNC(=O)NCCC1CCCC1.
What is the InChIKey of 1-(2-tert-butylsulfanylethyl)-3-(2-cyclopentylethyl)urea?
The InChIKey is ZOBNAOUKFBOFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2OS/c1-14(2,3)18-11-10-16-13(17)15-9-8-12-6-4-5-7-12/h12H,4-11H2,1-3H3,(H2,15,16,17).
What are the key properties of 1-(2-tert-butylsulfanylethyl)-3-(2-cyclopentylethyl)urea?
1-(2-tert-butylsulfanylethyl)-3-(2-cyclopentylethyl)urea has a molecular weight of 272.46 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylsulfanylethyl)-3-(2-cyclopentylethyl)urea is sourced from PubChem (CID 86884513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).