1-(5-bromo-3-fluoro-2-hydroxyphenyl)-1-sulfanyl-3-[[4-(trifluoromethyl)phenyl]methyl]urea

C15H11BrF4N2O2S — CID 87656454

IUPAC1-(5-bromo-3-fluoro-2-hydroxyphenyl)-1-sulfanyl-3-[[4-(trifluoromethyl)phenyl]methyl]urea
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)N(S)c1cc(Br)cc(F)c1O
InChIInChI=1S/C15H11BrF4N2O2S/c16-10-5-11(17)13(23)12(6-10)22(25)14(24)21-7-8-1-3-9(4-2-8)15(18,19)20/h1-6,23,25H,7H2,(H,21,24)
InChIKeyNLADSYKECGHSEM-UHFFFAOYSA-N
MW439.23 g/mol
LogP4.87
Rot. Bonds3

About 1-(5-bromo-3-fluoro-2-hydroxyphenyl)-1-sulfanyl-3-[[4-(trifluoromethyl)phenyl]methyl]urea

1-(5-bromo-3-fluoro-2-hydroxyphenyl)-1-sulfanyl-3-[[4-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 87656454) has the molecular formula C15H11BrF4N2O2S and a molecular weight of 439.23 g/mol. Its IUPAC name is 1-(5-bromo-3-fluoro-2-hydroxyphenyl)-1-sulfanyl-3-[[4-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(5-bromo-3-fluoro-2-hydroxyphenyl)-1-sulfanyl-3-[[4-(trifluoromethyl)phenyl]methyl]urea
PubChem CID87656454
Molecular FormulaC15H11BrF4N2O2S
Molecular Weight439.23 g/mol
Exact Mass437.97
IUPAC Name1-(5-bromo-3-fluoro-2-hydroxyphenyl)-1-sulfanyl-3-[[4-(trifluoromethyl)phenyl]methyl]urea
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)N(S)c1cc(Br)cc(F)c1O
InChIInChI=1S/C15H11BrF4N2O2S/c16-10-5-11(17)13(23)12(6-10)22(25)14(24)21-7-8-1-3-9(4-2-8)15(18,19)20/h1-6,23,25H,7H2,(H,21,24)
InChIKeyNLADSYKECGHSEM-UHFFFAOYSA-N
XLogP4.87
TPSA52.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.23
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-fluoro-2-hydroxyphenyl)-1-sulfanyl-3-[[4-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 1-(5-bromo-3-fluoro-2-hydroxyphenyl)-1-sulfanyl-3-[[4-(trifluoromethyl)phenyl]methyl]urea (CID 87656454) is 1-(5-bromo-3-fluoro-2-hydroxyphenyl)-1-sulfanyl-3-[[4-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-(5-bromo-3-fluoro-2-hydroxyphenyl)-1-sulfanyl-3-[[4-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 1-(5-bromo-3-fluoro-2-hydroxyphenyl)-1-sulfanyl-3-[[4-(trifluoromethyl)phenyl]methyl]urea is O=C(NCc1ccc(C(F)(F)F)cc1)N(S)c1cc(Br)cc(F)c1O.
What is the InChIKey of 1-(5-bromo-3-fluoro-2-hydroxyphenyl)-1-sulfanyl-3-[[4-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is NLADSYKECGHSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrF4N2O2S/c16-10-5-11(17)13(23)12(6-10)22(25)14(24)21-7-8-1-3-9(4-2-8)15(18,19)20/h1-6,23,25H,7H2,(H,21,24).
What are the key properties of 1-(5-bromo-3-fluoro-2-hydroxyphenyl)-1-sulfanyl-3-[[4-(trifluoromethyl)phenyl]methyl]urea?
1-(5-bromo-3-fluoro-2-hydroxyphenyl)-1-sulfanyl-3-[[4-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 439.23 g/mol, XLogP of 4.87, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-fluoro-2-hydroxyphenyl)-1-sulfanyl-3-[[4-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 87656454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).