1-(4-hydroxy-1-methylsulfanylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea

C8H15F3N2O2S — CID 111450215

IUPAC1-(4-hydroxy-1-methylsulfanylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea
SMILESCSCC(CCO)NC(=O)NCC(F)(F)F
InChIInChI=1S/C8H15F3N2O2S/c1-16-4-6(2-3-14)13-7(15)12-5-8(9,10)11/h6,14H,2-5H2,1H3,(H2,12,13,15)
InChIKeyZBYTWHAINBFSKI-UHFFFAOYSA-N
MW260.28 g/mol
LogP0.96
Rot. Bonds6

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

1-(4-hydroxy-1-methylsulfanylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 111450215) has the molecular formula C8H15F3N2O2S and a molecular weight of 260.28 g/mol. Its IUPAC name is 1-(4-hydroxy-1-methylsulfanylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(4-hydroxy-1-methylsulfanylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID111450215
Molecular FormulaC8H15F3N2O2S
Molecular Weight260.28 g/mol
Exact Mass260.08
IUPAC Name1-(4-hydroxy-1-methylsulfanylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea
SMILESCSCC(CCO)NC(=O)NCC(F)(F)F
InChIInChI=1S/C8H15F3N2O2S/c1-16-4-6(2-3-14)13-7(15)12-5-8(9,10)11/h6,14H,2-5H2,1H3,(H2,12,13,15)
InChIKeyZBYTWHAINBFSKI-UHFFFAOYSA-N
XLogP0.96
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.28
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-1-methylsulfanylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(4-hydroxy-1-methylsulfanylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea (CID 111450215) is 1-(4-hydroxy-1-methylsulfanylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(4-hydroxy-1-methylsulfanylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(4-hydroxy-1-methylsulfanylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea is CSCC(CCO)NC(=O)NCC(F)(F)F.
What is the InChIKey of 1-(4-hydroxy-1-methylsulfanylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is ZBYTWHAINBFSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3N2O2S/c1-16-4-6(2-3-14)13-7(15)12-5-8(9,10)11/h6,14H,2-5H2,1H3,(H2,12,13,15).
What are the key properties of 1-(4-hydroxy-1-methylsulfanylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea?
1-(4-hydroxy-1-methylsulfanylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 260.28 g/mol, XLogP of 0.96, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-1-methylsulfanylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 111450215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).