1-(3-fluoro-4-methylsulfanylphenyl)-3-(2-hydroxy-3-methylbutyl)urea

C13H19FN2O2S — CID 71991859

IUPAC1-(3-fluoro-4-methylsulfanylphenyl)-3-(2-hydroxy-3-methylbutyl)urea
SMILESCSc1ccc(NC(=O)NCC(O)C(C)C)cc1F
InChIInChI=1S/C13H19FN2O2S/c1-8(2)11(17)7-15-13(18)16-9-4-5-12(19-3)10(14)6-9/h4-6,8,11,17H,7H2,1-3H3,(H2,15,16,18)
InChIKeyFLXFMJBQYKRART-UHFFFAOYSA-N
MW286.37 g/mol
LogP2.69
Rot. Bonds5

About 1-(3-fluoro-4-methylsulfanylphenyl)-3-(2-hydroxy-3-methylbutyl)urea

1-(3-fluoro-4-methylsulfanylphenyl)-3-(2-hydroxy-3-methylbutyl)urea (PubChem CID 71991859) has the molecular formula C13H19FN2O2S and a molecular weight of 286.37 g/mol. Its IUPAC name is 1-(3-fluoro-4-methylsulfanylphenyl)-3-(2-hydroxy-3-methylbutyl)urea.

Molecular Properties

Compound Name1-(3-fluoro-4-methylsulfanylphenyl)-3-(2-hydroxy-3-methylbutyl)urea
PubChem CID71991859
Molecular FormulaC13H19FN2O2S
Molecular Weight286.37 g/mol
Exact Mass286.12
IUPAC Name1-(3-fluoro-4-methylsulfanylphenyl)-3-(2-hydroxy-3-methylbutyl)urea
SMILESCSc1ccc(NC(=O)NCC(O)C(C)C)cc1F
InChIInChI=1S/C13H19FN2O2S/c1-8(2)11(17)7-15-13(18)16-9-4-5-12(19-3)10(14)6-9/h4-6,8,11,17H,7H2,1-3H3,(H2,15,16,18)
InChIKeyFLXFMJBQYKRART-UHFFFAOYSA-N
XLogP2.69
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 71991865
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CID 72117434
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CID 72117497
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CID 72859082
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CID 45821141
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CID 72002979
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CID 72110426

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methylsulfanylphenyl)-3-(2-hydroxy-3-methylbutyl)urea?
The IUPAC name of 1-(3-fluoro-4-methylsulfanylphenyl)-3-(2-hydroxy-3-methylbutyl)urea (CID 71991859) is 1-(3-fluoro-4-methylsulfanylphenyl)-3-(2-hydroxy-3-methylbutyl)urea.
What is the SMILES notation for 1-(3-fluoro-4-methylsulfanylphenyl)-3-(2-hydroxy-3-methylbutyl)urea?
The canonical SMILES for 1-(3-fluoro-4-methylsulfanylphenyl)-3-(2-hydroxy-3-methylbutyl)urea is CSc1ccc(NC(=O)NCC(O)C(C)C)cc1F.
What is the InChIKey of 1-(3-fluoro-4-methylsulfanylphenyl)-3-(2-hydroxy-3-methylbutyl)urea?
The InChIKey is FLXFMJBQYKRART-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O2S/c1-8(2)11(17)7-15-13(18)16-9-4-5-12(19-3)10(14)6-9/h4-6,8,11,17H,7H2,1-3H3,(H2,15,16,18).
What are the key properties of 1-(3-fluoro-4-methylsulfanylphenyl)-3-(2-hydroxy-3-methylbutyl)urea?
1-(3-fluoro-4-methylsulfanylphenyl)-3-(2-hydroxy-3-methylbutyl)urea has a molecular weight of 286.37 g/mol, XLogP of 2.69, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methylsulfanylphenyl)-3-(2-hydroxy-3-methylbutyl)urea is sourced from PubChem (CID 71991859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).