1-(2-fluorophenyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea

C12H17FN2O2S — CID 71787246

IUPAC1-(2-fluorophenyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea
SMILESCSCC(C)(O)CNC(=O)Nc1ccccc1F
InChIInChI=1S/C12H17FN2O2S/c1-12(17,8-18-2)7-14-11(16)15-10-6-4-3-5-9(10)13/h3-6,17H,7-8H2,1-2H3,(H2,14,15,16)
InChIKeyXXMSYUIYABSGBO-UHFFFAOYSA-N
MW272.34 g/mol
LogP2.06
Rot. Bonds5

About 1-(2-fluorophenyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea

1-(2-fluorophenyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea (PubChem CID 71787246) has the molecular formula C12H17FN2O2S and a molecular weight of 272.34 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea
PubChem CID71787246
Molecular FormulaC12H17FN2O2S
Molecular Weight272.34 g/mol
Exact Mass272.10
IUPAC Name1-(2-fluorophenyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea
SMILESCSCC(C)(O)CNC(=O)Nc1ccccc1F
InChIInChI=1S/C12H17FN2O2S/c1-12(17,8-18-2)7-14-11(16)15-10-6-4-3-5-9(10)13/h3-6,17H,7-8H2,1-2H3,(H2,14,15,16)
InChIKeyXXMSYUIYABSGBO-UHFFFAOYSA-N
XLogP2.06
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea?
The IUPAC name of 1-(2-fluorophenyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea (CID 71787246) is 1-(2-fluorophenyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea.
What is the SMILES notation for 1-(2-fluorophenyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea?
The canonical SMILES for 1-(2-fluorophenyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea is CSCC(C)(O)CNC(=O)Nc1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea?
The InChIKey is XXMSYUIYABSGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O2S/c1-12(17,8-18-2)7-14-11(16)15-10-6-4-3-5-9(10)13/h3-6,17H,7-8H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-(2-fluorophenyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea?
1-(2-fluorophenyl)-3-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)urea has a molecular weight of 272.34 g/mol, XLogP of 2.06, 5 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-3-methylsulfanylpropyl)urea is sourced from PubChem (CID 71787246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).