3-(4-chlorophenyl)-1-(3-fluoro-2-hydroxyphenyl)-1-sulfanylurea

C13H10ClFN2O2S — CID 87653794

IUPAC3-(4-chlorophenyl)-1-(3-fluoro-2-hydroxyphenyl)-1-sulfanylurea
SMILESO=C(Nc1ccc(Cl)cc1)N(S)c1cccc(F)c1O
InChIInChI=1S/C13H10ClFN2O2S/c14-8-4-6-9(7-5-8)16-13(19)17(20)11-3-1-2-10(15)12(11)18/h1-7,18,20H,(H,16,19)
InChIKeyTYHTUSRPQUHGNI-UHFFFAOYSA-N
MW312.75 g/mol
LogP4.07
Rot. Bonds2

About 3-(4-chlorophenyl)-1-(3-fluoro-2-hydroxyphenyl)-1-sulfanylurea

3-(4-chlorophenyl)-1-(3-fluoro-2-hydroxyphenyl)-1-sulfanylurea (PubChem CID 87653794) has the molecular formula C13H10ClFN2O2S and a molecular weight of 312.75 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-(3-fluoro-2-hydroxyphenyl)-1-sulfanylurea.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-(3-fluoro-2-hydroxyphenyl)-1-sulfanylurea
PubChem CID87653794
Molecular FormulaC13H10ClFN2O2S
Molecular Weight312.75 g/mol
Exact Mass312.01
IUPAC Name3-(4-chlorophenyl)-1-(3-fluoro-2-hydroxyphenyl)-1-sulfanylurea
SMILESO=C(Nc1ccc(Cl)cc1)N(S)c1cccc(F)c1O
InChIInChI=1S/C13H10ClFN2O2S/c14-8-4-6-9(7-5-8)16-13(19)17(20)11-3-1-2-10(15)12(11)18/h1-7,18,20H,(H,16,19)
InChIKeyTYHTUSRPQUHGNI-UHFFFAOYSA-N
XLogP4.07
TPSA52.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 54.07
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-(4-chlorophenyl)-1-(3-fluoro-2-hydroxyphenyl)-1-sulfanylurea?
The IUPAC name of 3-(4-chlorophenyl)-1-(3-fluoro-2-hydroxyphenyl)-1-sulfanylurea (CID 87653794) is 3-(4-chlorophenyl)-1-(3-fluoro-2-hydroxyphenyl)-1-sulfanylurea.
What is the SMILES notation for 3-(4-chlorophenyl)-1-(3-fluoro-2-hydroxyphenyl)-1-sulfanylurea?
The canonical SMILES for 3-(4-chlorophenyl)-1-(3-fluoro-2-hydroxyphenyl)-1-sulfanylurea is O=C(Nc1ccc(Cl)cc1)N(S)c1cccc(F)c1O.
What is the InChIKey of 3-(4-chlorophenyl)-1-(3-fluoro-2-hydroxyphenyl)-1-sulfanylurea?
The InChIKey is TYHTUSRPQUHGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN2O2S/c14-8-4-6-9(7-5-8)16-13(19)17(20)11-3-1-2-10(15)12(11)18/h1-7,18,20H,(H,16,19).
What are the key properties of 3-(4-chlorophenyl)-1-(3-fluoro-2-hydroxyphenyl)-1-sulfanylurea?
3-(4-chlorophenyl)-1-(3-fluoro-2-hydroxyphenyl)-1-sulfanylurea has a molecular weight of 312.75 g/mol, XLogP of 4.07, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-(3-fluoro-2-hydroxyphenyl)-1-sulfanylurea is sourced from PubChem (CID 87653794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).