1-(2-fluorophenyl)-3-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)urea

C13H19FN2O2S — CID 71787408

IUPAC1-(2-fluorophenyl)-3-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)urea
SMILESCSCCC(C)(O)CNC(=O)Nc1ccccc1F
InChIInChI=1S/C13H19FN2O2S/c1-13(18,7-8-19-2)9-15-12(17)16-11-6-4-3-5-10(11)14/h3-6,18H,7-9H2,1-2H3,(H2,15,16,17)
InChIKeyPEUWPWPVMBGFSA-UHFFFAOYSA-N
MW286.37 g/mol
LogP2.45
Rot. Bonds6

About 1-(2-fluorophenyl)-3-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)urea

1-(2-fluorophenyl)-3-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)urea (PubChem CID 71787408) has the molecular formula C13H19FN2O2S and a molecular weight of 286.37 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)urea.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)urea
PubChem CID71787408
Molecular FormulaC13H19FN2O2S
Molecular Weight286.37 g/mol
Exact Mass286.12
IUPAC Name1-(2-fluorophenyl)-3-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)urea
SMILESCSCCC(C)(O)CNC(=O)Nc1ccccc1F
InChIInChI=1S/C13H19FN2O2S/c1-13(18,7-8-19-2)9-15-12(17)16-11-6-4-3-5-10(11)14/h3-6,18H,7-9H2,1-2H3,(H2,15,16,17)
InChIKeyPEUWPWPVMBGFSA-UHFFFAOYSA-N
XLogP2.45
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)urea?
The IUPAC name of 1-(2-fluorophenyl)-3-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)urea (CID 71787408) is 1-(2-fluorophenyl)-3-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)urea.
What is the SMILES notation for 1-(2-fluorophenyl)-3-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)urea?
The canonical SMILES for 1-(2-fluorophenyl)-3-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)urea is CSCCC(C)(O)CNC(=O)Nc1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)-3-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)urea?
The InChIKey is PEUWPWPVMBGFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O2S/c1-13(18,7-8-19-2)9-15-12(17)16-11-6-4-3-5-10(11)14/h3-6,18H,7-9H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-(2-fluorophenyl)-3-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)urea?
1-(2-fluorophenyl)-3-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)urea has a molecular weight of 286.37 g/mol, XLogP of 2.45, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)urea is sourced from PubChem (CID 71787408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).