1-(3-fluoro-4-methylsulfanylphenyl)-3-(oxolan-2-ylmethyl)urea

C13H17FN2O2S — CID 71991865

IUPAC1-(3-fluoro-4-methylsulfanylphenyl)-3-(oxolan-2-ylmethyl)urea
SMILESCSc1ccc(NC(=O)NCC2CCCO2)cc1F
InChIInChI=1S/C13H17FN2O2S/c1-19-12-5-4-9(7-11(12)14)16-13(17)15-8-10-3-2-6-18-10/h4-5,7,10H,2-3,6,8H2,1H3,(H2,15,16,17)
InChIKeySDJZIRHXMICMEJ-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.85
Rot. Bonds4

About 1-(3-fluoro-4-methylsulfanylphenyl)-3-(oxolan-2-ylmethyl)urea

1-(3-fluoro-4-methylsulfanylphenyl)-3-(oxolan-2-ylmethyl)urea (PubChem CID 71991865) has the molecular formula C13H17FN2O2S and a molecular weight of 284.36 g/mol. Its IUPAC name is 1-(3-fluoro-4-methylsulfanylphenyl)-3-(oxolan-2-ylmethyl)urea.

Molecular Properties

Compound Name1-(3-fluoro-4-methylsulfanylphenyl)-3-(oxolan-2-ylmethyl)urea
PubChem CID71991865
Molecular FormulaC13H17FN2O2S
Molecular Weight284.36 g/mol
Exact Mass284.10
IUPAC Name1-(3-fluoro-4-methylsulfanylphenyl)-3-(oxolan-2-ylmethyl)urea
SMILESCSc1ccc(NC(=O)NCC2CCCO2)cc1F
InChIInChI=1S/C13H17FN2O2S/c1-19-12-5-4-9(7-11(12)14)16-13(17)15-8-10-3-2-6-18-10/h4-5,7,10H,2-3,6,8H2,1H3,(H2,15,16,17)
InChIKeySDJZIRHXMICMEJ-UHFFFAOYSA-N
XLogP2.85
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methylsulfanylphenyl)-3-(oxolan-2-ylmethyl)urea?
The IUPAC name of 1-(3-fluoro-4-methylsulfanylphenyl)-3-(oxolan-2-ylmethyl)urea (CID 71991865) is 1-(3-fluoro-4-methylsulfanylphenyl)-3-(oxolan-2-ylmethyl)urea.
What is the SMILES notation for 1-(3-fluoro-4-methylsulfanylphenyl)-3-(oxolan-2-ylmethyl)urea?
The canonical SMILES for 1-(3-fluoro-4-methylsulfanylphenyl)-3-(oxolan-2-ylmethyl)urea is CSc1ccc(NC(=O)NCC2CCCO2)cc1F.
What is the InChIKey of 1-(3-fluoro-4-methylsulfanylphenyl)-3-(oxolan-2-ylmethyl)urea?
The InChIKey is SDJZIRHXMICMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2S/c1-19-12-5-4-9(7-11(12)14)16-13(17)15-8-10-3-2-6-18-10/h4-5,7,10H,2-3,6,8H2,1H3,(H2,15,16,17).
What are the key properties of 1-(3-fluoro-4-methylsulfanylphenyl)-3-(oxolan-2-ylmethyl)urea?
1-(3-fluoro-4-methylsulfanylphenyl)-3-(oxolan-2-ylmethyl)urea has a molecular weight of 284.36 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methylsulfanylphenyl)-3-(oxolan-2-ylmethyl)urea is sourced from PubChem (CID 71991865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).