1-(3-methylsulfonylpropyl)-3-(2,2,2-trifluoroethyl)urea

C7H13F3N2O3S — CID 115592918

IUPAC1-(3-methylsulfonylpropyl)-3-(2,2,2-trifluoroethyl)urea
SMILESCS(=O)(=O)CCCNC(=O)NCC(F)(F)F
InChIInChI=1S/C7H13F3N2O3S/c1-16(14,15)4-2-3-11-6(13)12-5-7(8,9)10/h2-5H2,1H3,(H2,11,12,13)
InChIKeyYCLUGRXWORGIRL-UHFFFAOYSA-N
MW262.25 g/mol
LogP0.28
Rot. Bonds5

About 1-(3-methylsulfonylpropyl)-3-(2,2,2-trifluoroethyl)urea

1-(3-methylsulfonylpropyl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 115592918) has the molecular formula C7H13F3N2O3S and a molecular weight of 262.25 g/mol. Its IUPAC name is 1-(3-methylsulfonylpropyl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(3-methylsulfonylpropyl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID115592918
Molecular FormulaC7H13F3N2O3S
Molecular Weight262.25 g/mol
Exact Mass262.06
IUPAC Name1-(3-methylsulfonylpropyl)-3-(2,2,2-trifluoroethyl)urea
SMILESCS(=O)(=O)CCCNC(=O)NCC(F)(F)F
InChIInChI=1S/C7H13F3N2O3S/c1-16(14,15)4-2-3-11-6(13)12-5-7(8,9)10/h2-5H2,1H3,(H2,11,12,13)
InChIKeyYCLUGRXWORGIRL-UHFFFAOYSA-N
XLogP0.28
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.25
LogP ≤ 50.28
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-(3-methylsulfonylpropyl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(3-methylsulfonylpropyl)-3-(2,2,2-trifluoroethyl)urea (CID 115592918) is 1-(3-methylsulfonylpropyl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(3-methylsulfonylpropyl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(3-methylsulfonylpropyl)-3-(2,2,2-trifluoroethyl)urea is CS(=O)(=O)CCCNC(=O)NCC(F)(F)F.
What is the InChIKey of 1-(3-methylsulfonylpropyl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is YCLUGRXWORGIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3N2O3S/c1-16(14,15)4-2-3-11-6(13)12-5-7(8,9)10/h2-5H2,1H3,(H2,11,12,13).
What are the key properties of 1-(3-methylsulfonylpropyl)-3-(2,2,2-trifluoroethyl)urea?
1-(3-methylsulfonylpropyl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 262.25 g/mol, XLogP of 0.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfonylpropyl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 115592918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).