3-(3,5-dichlorophenyl)-1-(3,4-difluoro-2-hydroxyphenyl)-1-sulfanylurea

C13H8Cl2F2N2O2S — CID 87655502

IUPAC3-(3,5-dichlorophenyl)-1-(3,4-difluoro-2-hydroxyphenyl)-1-sulfanylurea
SMILESO=C(Nc1cc(Cl)cc(Cl)c1)N(S)c1ccc(F)c(F)c1O
InChIInChI=1S/C13H8Cl2F2N2O2S/c14-6-3-7(15)5-8(4-6)18-13(21)19(22)10-2-1-9(16)11(17)12(10)20/h1-5,20,22H,(H,18,21)
InChIKeyNJXKRBYJQVIYSG-UHFFFAOYSA-N
MW365.19 g/mol
LogP4.86
Rot. Bonds2

About 3-(3,5-dichlorophenyl)-1-(3,4-difluoro-2-hydroxyphenyl)-1-sulfanylurea

3-(3,5-dichlorophenyl)-1-(3,4-difluoro-2-hydroxyphenyl)-1-sulfanylurea (PubChem CID 87655502) has the molecular formula C13H8Cl2F2N2O2S and a molecular weight of 365.19 g/mol. Its IUPAC name is 3-(3,5-dichlorophenyl)-1-(3,4-difluoro-2-hydroxyphenyl)-1-sulfanylurea.

Molecular Properties

Compound Name3-(3,5-dichlorophenyl)-1-(3,4-difluoro-2-hydroxyphenyl)-1-sulfanylurea
PubChem CID87655502
Molecular FormulaC13H8Cl2F2N2O2S
Molecular Weight365.19 g/mol
Exact Mass363.97
IUPAC Name3-(3,5-dichlorophenyl)-1-(3,4-difluoro-2-hydroxyphenyl)-1-sulfanylurea
SMILESO=C(Nc1cc(Cl)cc(Cl)c1)N(S)c1ccc(F)c(F)c1O
InChIInChI=1S/C13H8Cl2F2N2O2S/c14-6-3-7(15)5-8(4-6)18-13(21)19(22)10-2-1-9(16)11(17)12(10)20/h1-5,20,22H,(H,18,21)
InChIKeyNJXKRBYJQVIYSG-UHFFFAOYSA-N
XLogP4.86
TPSA52.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.19
LogP ≤ 54.86
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 3-(3,5-dichlorophenyl)-1-(3,4-difluoro-2-hydroxyphenyl)-1-sulfanylurea?
The IUPAC name of 3-(3,5-dichlorophenyl)-1-(3,4-difluoro-2-hydroxyphenyl)-1-sulfanylurea (CID 87655502) is 3-(3,5-dichlorophenyl)-1-(3,4-difluoro-2-hydroxyphenyl)-1-sulfanylurea.
What is the SMILES notation for 3-(3,5-dichlorophenyl)-1-(3,4-difluoro-2-hydroxyphenyl)-1-sulfanylurea?
The canonical SMILES for 3-(3,5-dichlorophenyl)-1-(3,4-difluoro-2-hydroxyphenyl)-1-sulfanylurea is O=C(Nc1cc(Cl)cc(Cl)c1)N(S)c1ccc(F)c(F)c1O.
What is the InChIKey of 3-(3,5-dichlorophenyl)-1-(3,4-difluoro-2-hydroxyphenyl)-1-sulfanylurea?
The InChIKey is NJXKRBYJQVIYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2F2N2O2S/c14-6-3-7(15)5-8(4-6)18-13(21)19(22)10-2-1-9(16)11(17)12(10)20/h1-5,20,22H,(H,18,21).
What are the key properties of 3-(3,5-dichlorophenyl)-1-(3,4-difluoro-2-hydroxyphenyl)-1-sulfanylurea?
3-(3,5-dichlorophenyl)-1-(3,4-difluoro-2-hydroxyphenyl)-1-sulfanylurea has a molecular weight of 365.19 g/mol, XLogP of 4.86, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichlorophenyl)-1-(3,4-difluoro-2-hydroxyphenyl)-1-sulfanylurea is sourced from PubChem (CID 87655502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).