1-methyl-1-(2-methylsulfonylethyl)-3-(2,2,2-trifluoroethyl)urea

C7H13F3N2O3S — CID 115609256

IUPAC1-methyl-1-(2-methylsulfonylethyl)-3-(2,2,2-trifluoroethyl)urea
SMILESCN(CCS(C)(=O)=O)C(=O)NCC(F)(F)F
InChIInChI=1S/C7H13F3N2O3S/c1-12(3-4-16(2,14)15)6(13)11-5-7(8,9)10/h3-5H2,1-2H3,(H,11,13)
InChIKeyDARMHQANOLYQIZ-UHFFFAOYSA-N
MW262.25 g/mol
LogP0.23
Rot. Bonds4

About 1-methyl-1-(2-methylsulfonylethyl)-3-(2,2,2-trifluoroethyl)urea

1-methyl-1-(2-methylsulfonylethyl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 115609256) has the molecular formula C7H13F3N2O3S and a molecular weight of 262.25 g/mol. Its IUPAC name is 1-methyl-1-(2-methylsulfonylethyl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-methyl-1-(2-methylsulfonylethyl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID115609256
Molecular FormulaC7H13F3N2O3S
Molecular Weight262.25 g/mol
Exact Mass262.06
IUPAC Name1-methyl-1-(2-methylsulfonylethyl)-3-(2,2,2-trifluoroethyl)urea
SMILESCN(CCS(C)(=O)=O)C(=O)NCC(F)(F)F
InChIInChI=1S/C7H13F3N2O3S/c1-12(3-4-16(2,14)15)6(13)11-5-7(8,9)10/h3-5H2,1-2H3,(H,11,13)
InChIKeyDARMHQANOLYQIZ-UHFFFAOYSA-N
XLogP0.23
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.25
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(Methanesulfonyl)ethyl]carbamimidic acid
CID 250253
1-[2-(Methylsulfamoyl)ethyl]-3-(2,2,2-trifluoroethyl)urea
CID 102675488
1-[2-(Dimethylsulfamoyl)ethyl]-3-(2,2,2-trifluoroethyl)urea
CID 106335739
1-(2-Sulfamoylethyl)-3-(2,2,2-trifluoroethyl)urea
CID 115583982
1-(2-Methylsulfonylethyl)-3-(2,2,2-trifluoroethyl)urea
CID 115592910
1-(3-Methylsulfonylpropyl)-3-(2,2,2-trifluoroethyl)urea
CID 115592918
1,1-dioxo-N-(2,2,2-trifluoroethyl)-1,4-thiazinane-4-carboxamide
CID 115608977
1-(1-Methylsulfonylpropan-2-yl)-3-(2,2,2-trifluoroethyl)urea
CID 115626188
1-(2-Ethylsulfinylethyl)-3-(2,2,2-trifluoroethyl)urea
CID 115629363
1-(3-Methylsulfinylpropyl)-3-(2,2,2-trifluoroethyl)urea
CID 115633278
1-(2-Methylsulfinylethyl)-3-(2,2,2-trifluoroethyl)urea
CID 115633279
1-(2-Methyl-2-methylsulfonylpropyl)-3-(2,2,2-trifluoroethyl)urea
CID 115675041

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-(2-methylsulfonylethyl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-methyl-1-(2-methylsulfonylethyl)-3-(2,2,2-trifluoroethyl)urea (CID 115609256) is 1-methyl-1-(2-methylsulfonylethyl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-methyl-1-(2-methylsulfonylethyl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-methyl-1-(2-methylsulfonylethyl)-3-(2,2,2-trifluoroethyl)urea is CN(CCS(C)(=O)=O)C(=O)NCC(F)(F)F.
What is the InChIKey of 1-methyl-1-(2-methylsulfonylethyl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is DARMHQANOLYQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3N2O3S/c1-12(3-4-16(2,14)15)6(13)11-5-7(8,9)10/h3-5H2,1-2H3,(H,11,13).
What are the key properties of 1-methyl-1-(2-methylsulfonylethyl)-3-(2,2,2-trifluoroethyl)urea?
1-methyl-1-(2-methylsulfonylethyl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 262.25 g/mol, XLogP of 0.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(2-methylsulfonylethyl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 115609256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).