3-(3,5-dichlorophenyl)-1-(3-fluoro-2-hydroxyphenyl)-1-sulfanylurea

C13H9Cl2FN2O2S — CID 87654271

IUPAC3-(3,5-dichlorophenyl)-1-(3-fluoro-2-hydroxyphenyl)-1-sulfanylurea
SMILESO=C(Nc1cc(Cl)cc(Cl)c1)N(S)c1cccc(F)c1O
InChIInChI=1S/C13H9Cl2FN2O2S/c14-7-4-8(15)6-9(5-7)17-13(20)18(21)11-3-1-2-10(16)12(11)19/h1-6,19,21H,(H,17,20)
InChIKeySEVZOLWAXOIEMT-UHFFFAOYSA-N
MW347.20 g/mol
LogP4.72
Rot. Bonds2

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

3-(3,5-dichlorophenyl)-1-(3-fluoro-2-hydroxyphenyl)-1-sulfanylurea (PubChem CID 87654271) has the molecular formula C13H9Cl2FN2O2S and a molecular weight of 347.20 g/mol. Its IUPAC name is 3-(3,5-dichlorophenyl)-1-(3-fluoro-2-hydroxyphenyl)-1-sulfanylurea.

Molecular Properties

Compound Name3-(3,5-dichlorophenyl)-1-(3-fluoro-2-hydroxyphenyl)-1-sulfanylurea
PubChem CID87654271
Molecular FormulaC13H9Cl2FN2O2S
Molecular Weight347.20 g/mol
Exact Mass345.97
IUPAC Name3-(3,5-dichlorophenyl)-1-(3-fluoro-2-hydroxyphenyl)-1-sulfanylurea
SMILESO=C(Nc1cc(Cl)cc(Cl)c1)N(S)c1cccc(F)c1O
InChIInChI=1S/C13H9Cl2FN2O2S/c14-7-4-8(15)6-9(5-7)17-13(20)18(21)11-3-1-2-10(16)12(11)19/h1-6,19,21H,(H,17,20)
InChIKeySEVZOLWAXOIEMT-UHFFFAOYSA-N
XLogP4.72
TPSA52.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.20
LogP ≤ 54.72
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-fluoro-2-hydroxyphenyl)-1-sulfanylurea?
The IUPAC name of 3-(3,5-dichlorophenyl)-1-(3-fluoro-2-hydroxyphenyl)-1-sulfanylurea (CID 87654271) is 3-(3,5-dichlorophenyl)-1-(3-fluoro-2-hydroxyphenyl)-1-sulfanylurea.
What is the SMILES notation for 3-(3,5-dichlorophenyl)-1-(3-fluoro-2-hydroxyphenyl)-1-sulfanylurea?
The canonical SMILES for 3-(3,5-dichlorophenyl)-1-(3-fluoro-2-hydroxyphenyl)-1-sulfanylurea is O=C(Nc1cc(Cl)cc(Cl)c1)N(S)c1cccc(F)c1O.
What is the InChIKey of 3-(3,5-dichlorophenyl)-1-(3-fluoro-2-hydroxyphenyl)-1-sulfanylurea?
The InChIKey is SEVZOLWAXOIEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2FN2O2S/c14-7-4-8(15)6-9(5-7)17-13(20)18(21)11-3-1-2-10(16)12(11)19/h1-6,19,21H,(H,17,20).
What are the key properties of 3-(3,5-dichlorophenyl)-1-(3-fluoro-2-hydroxyphenyl)-1-sulfanylurea?
3-(3,5-dichlorophenyl)-1-(3-fluoro-2-hydroxyphenyl)-1-sulfanylurea has a molecular weight of 347.20 g/mol, XLogP of 4.72, 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-fluoro-2-hydroxyphenyl)-1-sulfanylurea is sourced from PubChem (CID 87654271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).