5-bromo-2-(3-fluorophenoxy)benzenecarbothioamide

C13H9BrFNOS — CID 114892209

IUPAC5-bromo-2-(3-fluorophenoxy)benzenecarbothioamide
SMILESNC(=S)c1cc(Br)ccc1Oc1cccc(F)c1
InChIInChI=1S/C13H9BrFNOS/c14-8-4-5-12(11(6-8)13(16)18)17-10-3-1-2-9(15)7-10/h1-7H,(H2,16,18)
InChIKeyAVYGHROKCGZOQY-UHFFFAOYSA-N
MW326.19 g/mol
LogP4.01
Rot. Bonds3

About 5-bromo-2-(3-fluorophenoxy)benzenecarbothioamide

5-bromo-2-(3-fluorophenoxy)benzenecarbothioamide (PubChem CID 114892209) has the molecular formula C13H9BrFNOS and a molecular weight of 326.19 g/mol. Its IUPAC name is 5-bromo-2-(3-fluorophenoxy)benzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-(3-fluorophenoxy)benzenecarbothioamide
PubChem CID114892209
Molecular FormulaC13H9BrFNOS
Molecular Weight326.19 g/mol
Exact Mass324.96
IUPAC Name5-bromo-2-(3-fluorophenoxy)benzenecarbothioamide
SMILESNC(=S)c1cc(Br)ccc1Oc1cccc(F)c1
InChIInChI=1S/C13H9BrFNOS/c14-8-4-5-12(11(6-8)13(16)18)17-10-3-1-2-9(15)7-10/h1-7H,(H2,16,18)
InChIKeyAVYGHROKCGZOQY-UHFFFAOYSA-N
XLogP4.01
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(3-chlorophenoxy)benzenecarbothioamide
CID 114892206
5-bromo-2-(3-fluorophenoxy)benzenecarboximidamide
CID 114893189
5-bromo-2-(3-propan-2-ylphenoxy)benzenecarbothioamide
CID 114892189
5-bromo-2-(5-fluoro-2-methylphenoxy)benzenecarbothioamide
CID 102981778
2-(3-bromophenoxy)-5-fluorobenzamide
CID 63673769
5-bromo-2-(5-bromo-2-fluorophenoxy)benzenecarbothioamide
CID 114892303
4-bromo-2-(3-fluorophenoxy)benzenecarboximidamide
CID 114904744
5-fluoro-2-(3-methylsulfonylphenoxy)benzenecarbothioamide
CID 63675113
5-bromo-2-[4-(hydroxymethyl)phenoxy]benzenecarbothioamide
CID 114892255
5-bromo-2-(4-propylphenoxy)benzenecarbothioamide
CID 114892261
4-bromo-2-(3-ethoxyphenoxy)benzenecarbothioamide
CID 114903739
2-(3-bromophenoxy)-5-fluorobenzenecarboximidamide
CID 63668840

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-fluorophenoxy)benzenecarbothioamide?
The IUPAC name of 5-bromo-2-(3-fluorophenoxy)benzenecarbothioamide (CID 114892209) is 5-bromo-2-(3-fluorophenoxy)benzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-(3-fluorophenoxy)benzenecarbothioamide?
The canonical SMILES for 5-bromo-2-(3-fluorophenoxy)benzenecarbothioamide is NC(=S)c1cc(Br)ccc1Oc1cccc(F)c1.
What is the InChIKey of 5-bromo-2-(3-fluorophenoxy)benzenecarbothioamide?
The InChIKey is AVYGHROKCGZOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFNOS/c14-8-4-5-12(11(6-8)13(16)18)17-10-3-1-2-9(15)7-10/h1-7H,(H2,16,18).
What are the key properties of 5-bromo-2-(3-fluorophenoxy)benzenecarbothioamide?
5-bromo-2-(3-fluorophenoxy)benzenecarbothioamide has a molecular weight of 326.19 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-fluorophenoxy)benzenecarbothioamide is sourced from PubChem (CID 114892209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).