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

C7H11F3N2O3S — CID 47134211

IUPAC1-(1,1-dioxothiolan-3-yl)-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)NC1CCS(=O)(=O)C1
InChIInChI=1S/C7H11F3N2O3S/c8-7(9,10)4-11-6(13)12-5-1-2-16(14,15)3-5/h5H,1-4H2,(H2,11,12,13)
InChIKeyNOYQHYWSOAZWJU-UHFFFAOYSA-N
MW260.24 g/mol
LogP0.04
Rot. Bonds2

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

1-(1,1-dioxothiolan-3-yl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 47134211) has the molecular formula C7H11F3N2O3S and a molecular weight of 260.24 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID47134211
Molecular FormulaC7H11F3N2O3S
Molecular Weight260.24 g/mol
Exact Mass260.04
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)NC1CCS(=O)(=O)C1
InChIInChI=1S/C7H11F3N2O3S/c8-7(9,10)4-11-6(13)12-5-1-2-16(14,15)3-5/h5H,1-4H2,(H2,11,12,13)
InChIKeyNOYQHYWSOAZWJU-UHFFFAOYSA-N
XLogP0.04
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.24
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-(2,2,2-trifluoroethyl)urea (CID 47134211) is 1-(1,1-dioxothiolan-3-yl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-(2,2,2-trifluoroethyl)urea is O=C(NCC(F)(F)F)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is NOYQHYWSOAZWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N2O3S/c8-7(9,10)4-11-6(13)12-5-1-2-16(14,15)3-5/h5H,1-4H2,(H2,11,12,13).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-(2,2,2-trifluoroethyl)urea?
1-(1,1-dioxothiolan-3-yl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 260.24 g/mol, XLogP of 0.04, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 47134211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).