1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2,2,2-trifluoroethyl)urea

C8H13F3N2O3S — CID 115583930

IUPAC1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2,2,2-trifluoroethyl)urea
SMILESCN(C(=O)NCC(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C8H13F3N2O3S/c1-13(6-2-3-17(15,16)4-6)7(14)12-5-8(9,10)11/h6H,2-5H2,1H3,(H,12,14)
InChIKeyFHRKQSFLZQJVNJ-UHFFFAOYSA-N
MW274.26 g/mol
LogP0.38
Rot. Bonds2

About 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2,2,2-trifluoroethyl)urea

1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2,2,2-trifluoroethyl)urea (PubChem CID 115583930) has the molecular formula C8H13F3N2O3S and a molecular weight of 274.26 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2,2,2-trifluoroethyl)urea
PubChem CID115583930
Molecular FormulaC8H13F3N2O3S
Molecular Weight274.26 g/mol
Exact Mass274.06
IUPAC Name1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2,2,2-trifluoroethyl)urea
SMILESCN(C(=O)NCC(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C8H13F3N2O3S/c1-13(6-2-3-17(15,16)4-6)7(14)12-5-8(9,10)11/h6H,2-5H2,1H3,(H,12,14)
InChIKeyFHRKQSFLZQJVNJ-UHFFFAOYSA-N
XLogP0.38
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.26
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2,2,2-trifluoroethyl)urea (CID 115583930) is 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2,2,2-trifluoroethyl)urea is CN(C(=O)NCC(F)(F)F)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is FHRKQSFLZQJVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O3S/c1-13(6-2-3-17(15,16)4-6)7(14)12-5-8(9,10)11/h6H,2-5H2,1H3,(H,12,14).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2,2,2-trifluoroethyl)urea?
1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 274.26 g/mol, XLogP of 0.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 115583930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).