1-[(2S,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]-3-(2,2,2-trifluoroethyl)urea

C8H15F3N2O2S — CID 97317709

IUPAC1-[(2S,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]-3-(2,2,2-trifluoroethyl)urea
SMILESCS[C@@H](CO)[C@H](C)NC(=O)NCC(F)(F)F
InChIInChI=1S/C8H15F3N2O2S/c1-5(6(3-14)16-2)13-7(15)12-4-8(9,10)11/h5-6,14H,3-4H2,1-2H3,(H2,12,13,15)/t5-,6-/m0/s1
InChIKeyYAFMXAFHQDWFKF-WDSKDSINSA-N
MW260.28 g/mol
LogP0.96
Rot. Bonds5

About 1-[(2S,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]-3-(2,2,2-trifluoroethyl)urea

1-[(2S,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 97317709) has the molecular formula C8H15F3N2O2S and a molecular weight of 260.28 g/mol. Its IUPAC name is 1-[(2S,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[(2S,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID97317709
Molecular FormulaC8H15F3N2O2S
Molecular Weight260.28 g/mol
Exact Mass260.08
IUPAC Name1-[(2S,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]-3-(2,2,2-trifluoroethyl)urea
SMILESCS[C@@H](CO)[C@H](C)NC(=O)NCC(F)(F)F
InChIInChI=1S/C8H15F3N2O2S/c1-5(6(3-14)16-2)13-7(15)12-4-8(9,10)11/h5-6,14H,3-4H2,1-2H3,(H2,12,13,15)/t5-,6-/m0/s1
InChIKeyYAFMXAFHQDWFKF-WDSKDSINSA-N
XLogP0.96
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
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-[(2S,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[(2S,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]-3-(2,2,2-trifluoroethyl)urea (CID 97317709) is 1-[(2S,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[(2S,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[(2S,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]-3-(2,2,2-trifluoroethyl)urea is CS[C@@H](CO)[C@H](C)NC(=O)NCC(F)(F)F.
What is the InChIKey of 1-[(2S,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is YAFMXAFHQDWFKF-WDSKDSINSA-N. The full InChI is InChI=1S/C8H15F3N2O2S/c1-5(6(3-14)16-2)13-7(15)12-4-8(9,10)11/h5-6,14H,3-4H2,1-2H3,(H2,12,13,15)/t5-,6-/m0/s1.
What are the key properties of 1-[(2S,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]-3-(2,2,2-trifluoroethyl)urea?
1-[(2S,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 260.28 g/mol, XLogP of 0.96, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 97317709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).