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

C8H13F3N2O3S — CID 113236754

IUPAC1-(1,1-dioxothian-3-yl)-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)NC1CCCS(=O)(=O)C1
InChIInChI=1S/C8H13F3N2O3S/c9-8(10,11)5-12-7(14)13-6-2-1-3-17(15,16)4-6/h6H,1-5H2,(H2,12,13,14)
InChIKeyIJIQTFMSNBKUAV-UHFFFAOYSA-N
MW274.26 g/mol
LogP0.43
Rot. Bonds2

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

1-(1,1-dioxothian-3-yl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 113236754) has the molecular formula C8H13F3N2O3S and a molecular weight of 274.26 g/mol. Its IUPAC name is 1-(1,1-dioxothian-3-yl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(1,1-dioxothian-3-yl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID113236754
Molecular FormulaC8H13F3N2O3S
Molecular Weight274.26 g/mol
Exact Mass274.06
IUPAC Name1-(1,1-dioxothian-3-yl)-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)NC1CCCS(=O)(=O)C1
InChIInChI=1S/C8H13F3N2O3S/c9-8(10,11)5-12-7(14)13-6-2-1-3-17(15,16)4-6/h6H,1-5H2,(H2,12,13,14)
InChIKeyIJIQTFMSNBKUAV-UHFFFAOYSA-N
XLogP0.43
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.26
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,1-Dioxothian-3-yl)-3-(2-methyl-2-methylsulfanylpropyl)urea
CID 75443363
1-[[(2R)-1,1-dioxothian-2-yl]methyl]-3-[3-(trifluoromethyl)cyclobutyl]urea
CID 164639808
1-(1,1-Dioxidotetrahydro-2h-thiopyran-4-yl)-3-(2-fluoroethyl)urea
CID 267412
1-(1,1-Dioxothiolan-3-yl)-3-(2,2,2-trifluoroethyl)urea
CID 47134211
1-[(1,1-Dioxothian-4-yl)methyl]-3-(5,5,5-trifluoropentyl)urea
CID 71967472
1-(1-Oxothian-4-yl)-3-(2,2,2-trifluoroethyl)urea
CID 104594561
1-(1,1-Dioxothiolan-3-yl)-3-(trifluoromethyl)urea
CID 108865977
1-(1,1-Dioxothian-4-yl)-3-(2,2,2-trifluoroethyl)urea
CID 113250670
1-(1,1-Dioxothiolan-3-yl)-1-methyl-3-(2,2,2-trifluoroethyl)urea
CID 115583930
1-(Thian-4-yl)-3-(2,2,2-trifluoroethyl)urea
CID 115600270
1-(1-Methylsulfonylpropan-2-yl)-3-(2,2,2-trifluoroethyl)urea
CID 115626188
1-(4-Methylsulfinylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea
CID 115667794

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothian-3-yl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(1,1-dioxothian-3-yl)-3-(2,2,2-trifluoroethyl)urea (CID 113236754) is 1-(1,1-dioxothian-3-yl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(1,1-dioxothian-3-yl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(1,1-dioxothian-3-yl)-3-(2,2,2-trifluoroethyl)urea is O=C(NCC(F)(F)F)NC1CCCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothian-3-yl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is IJIQTFMSNBKUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O3S/c9-8(10,11)5-12-7(14)13-6-2-1-3-17(15,16)4-6/h6H,1-5H2,(H2,12,13,14).
What are the key properties of 1-(1,1-dioxothian-3-yl)-3-(2,2,2-trifluoroethyl)urea?
1-(1,1-dioxothian-3-yl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 274.26 g/mol, XLogP of 0.43, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothian-3-yl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 113236754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).