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

C9H17F3N2O2S — CID 111506626

IUPAC1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(3,3,3-trifluoropropyl)urea
SMILESCSC(CO)C(C)NC(=O)NCCC(F)(F)F
InChIInChI=1S/C9H17F3N2O2S/c1-6(7(5-15)17-2)14-8(16)13-4-3-9(10,11)12/h6-7,15H,3-5H2,1-2H3,(H2,13,14,16)
InChIKeyWSUHXBDOIAHZJR-UHFFFAOYSA-N
MW274.31 g/mol
LogP1.35
Rot. Bonds6

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

1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(3,3,3-trifluoropropyl)urea (PubChem CID 111506626) has the molecular formula C9H17F3N2O2S and a molecular weight of 274.31 g/mol. Its IUPAC name is 1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(3,3,3-trifluoropropyl)urea.

Molecular Properties

Compound Name1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(3,3,3-trifluoropropyl)urea
PubChem CID111506626
Molecular FormulaC9H17F3N2O2S
Molecular Weight274.31 g/mol
Exact Mass274.10
IUPAC Name1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(3,3,3-trifluoropropyl)urea
SMILESCSC(CO)C(C)NC(=O)NCCC(F)(F)F
InChIInChI=1S/C9H17F3N2O2S/c1-6(7(5-15)17-2)14-8(16)13-4-3-9(10,11)12/h6-7,15H,3-5H2,1-2H3,(H2,13,14,16)
InChIKeyWSUHXBDOIAHZJR-UHFFFAOYSA-N
XLogP1.35
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(3,3,3-trifluoropropyl)urea?
The IUPAC name of 1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(3,3,3-trifluoropropyl)urea (CID 111506626) is 1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(3,3,3-trifluoropropyl)urea.
What is the SMILES notation for 1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(3,3,3-trifluoropropyl)urea?
The canonical SMILES for 1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(3,3,3-trifluoropropyl)urea is CSC(CO)C(C)NC(=O)NCCC(F)(F)F.
What is the InChIKey of 1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(3,3,3-trifluoropropyl)urea?
The InChIKey is WSUHXBDOIAHZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2O2S/c1-6(7(5-15)17-2)14-8(16)13-4-3-9(10,11)12/h6-7,15H,3-5H2,1-2H3,(H2,13,14,16).
What are the key properties of 1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(3,3,3-trifluoropropyl)urea?
1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(3,3,3-trifluoropropyl)urea has a molecular weight of 274.31 g/mol, XLogP of 1.35, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(3,3,3-trifluoropropyl)urea is sourced from PubChem (CID 111506626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).