1-(1-oxothian-4-yl)-3-(2,2,2-trifluoroethyl)urea

C8H13F3N2O2S — CID 104594561

IUPAC1-(1-oxothian-4-yl)-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)NC1CCS(=O)CC1
InChIInChI=1S/C8H13F3N2O2S/c9-8(10,11)5-12-7(14)13-6-1-3-16(15)4-2-6/h6H,1-5H2,(H2,12,13,14)
InChIKeyDJEJPWGADNUHOI-UHFFFAOYSA-N
MW258.26 g/mol
LogP0.76
Rot. Bonds2

About 1-(1-oxothian-4-yl)-3-(2,2,2-trifluoroethyl)urea

1-(1-oxothian-4-yl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 104594561) has the molecular formula C8H13F3N2O2S and a molecular weight of 258.26 g/mol. Its IUPAC name is 1-(1-oxothian-4-yl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(1-oxothian-4-yl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID104594561
Molecular FormulaC8H13F3N2O2S
Molecular Weight258.26 g/mol
Exact Mass258.06
IUPAC Name1-(1-oxothian-4-yl)-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)NC1CCS(=O)CC1
InChIInChI=1S/C8H13F3N2O2S/c9-8(10,11)5-12-7(14)13-6-1-3-16(15)4-2-6/h6H,1-5H2,(H2,12,13,14)
InChIKeyDJEJPWGADNUHOI-UHFFFAOYSA-N
XLogP0.76
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-Fluoroethyl)-3-(tetrahydro-2h-thiopyran-4-yl)urea
CID 270932
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-Methylsulfinylpropan-2-yl)-3-(2,2,2-trifluoroethyl)urea
CID 104438877
1-(1,1-Dioxothiolan-3-yl)-3-(trifluoromethyl)urea
CID 108865977
1-(1,1-Dioxothian-3-yl)-3-(2,2,2-trifluoroethyl)urea
CID 113236754
1-(1,1-Dioxothian-4-yl)-3-(2,2,2-trifluoroethyl)urea
CID 113250670
1-(Thian-4-yl)-3-(2,2,2-trifluoroethyl)urea
CID 115600270
1-(3-Methylsulfinylpropyl)-3-(2,2,2-trifluoroethyl)urea
CID 115633278
1-(4-Methylsulfinylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea
CID 115667794
1-(Thian-3-yl)-3-(2,2,2-trifluoroethyl)urea
CID 115675040
1-(1,4-Dithian-2-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
CID 115684570

Frequently Asked Questions

What is the IUPAC name of 1-(1-oxothian-4-yl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(1-oxothian-4-yl)-3-(2,2,2-trifluoroethyl)urea (CID 104594561) is 1-(1-oxothian-4-yl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(1-oxothian-4-yl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(1-oxothian-4-yl)-3-(2,2,2-trifluoroethyl)urea is O=C(NCC(F)(F)F)NC1CCS(=O)CC1.
What is the InChIKey of 1-(1-oxothian-4-yl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is DJEJPWGADNUHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O2S/c9-8(10,11)5-12-7(14)13-6-1-3-16(15)4-2-6/h6H,1-5H2,(H2,12,13,14).
What are the key properties of 1-(1-oxothian-4-yl)-3-(2,2,2-trifluoroethyl)urea?
1-(1-oxothian-4-yl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 258.26 g/mol, XLogP of 0.76, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-oxothian-4-yl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 104594561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).