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

C13H8Br2FNOS — CID 114892303

IUPAC5-bromo-2-(5-bromo-2-fluorophenoxy)benzenecarbothioamide
SMILESNC(=S)c1cc(Br)ccc1Oc1cc(Br)ccc1F
InChIInChI=1S/C13H8Br2FNOS/c14-7-2-4-11(9(5-7)13(17)19)18-12-6-8(15)1-3-10(12)16/h1-6H,(H2,17,19)
InChIKeyKAGYYEVLFACTHL-UHFFFAOYSA-N
MW405.09 g/mol
LogP4.78
Rot. Bonds3

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

5-bromo-2-(5-bromo-2-fluorophenoxy)benzenecarbothioamide (PubChem CID 114892303) has the molecular formula C13H8Br2FNOS and a molecular weight of 405.09 g/mol. Its IUPAC name is 5-bromo-2-(5-bromo-2-fluorophenoxy)benzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-(5-bromo-2-fluorophenoxy)benzenecarbothioamide
PubChem CID114892303
Molecular FormulaC13H8Br2FNOS
Molecular Weight405.09 g/mol
Exact Mass402.87
IUPAC Name5-bromo-2-(5-bromo-2-fluorophenoxy)benzenecarbothioamide
SMILESNC(=S)c1cc(Br)ccc1Oc1cc(Br)ccc1F
InChIInChI=1S/C13H8Br2FNOS/c14-7-2-4-11(9(5-7)13(17)19)18-12-6-8(15)1-3-10(12)16/h1-6H,(H2,17,19)
InChIKeyKAGYYEVLFACTHL-UHFFFAOYSA-N
XLogP4.78
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.09
LogP ≤ 54.78
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

3-(5-bromo-2-fluorophenoxy)pyridine-4-carbothioamide
CID 114672471
5-bromo-2-(5-fluoro-2-methylphenoxy)benzenecarbothioamide
CID 102981778
5-bromo-2-(2-bromo-4-methylphenoxy)benzenecarbothioamide
CID 114892224
5-bromo-2-(3-fluorophenoxy)benzenecarbothioamide
CID 114892209
5-[(5-bromo-2-fluorophenoxy)methyl]-2-methoxybenzenecarbothioamide
CID 114672512
4-bromo-2-(5-bromo-2-fluorophenoxy)-N'-hydroxybenzenecarboximidamide
CID 114904369
5-bromo-2-(3-chlorophenoxy)benzenecarbothioamide
CID 114892206
5-bromo-2-[(3-bromo-2,6-difluorophenyl)methoxy]benzenecarbothioamide
CID 106264053
5-[(5-bromo-2-fluorophenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107879958
4-(5-bromo-2-fluorophenoxy)-3-fluoroaniline
CID 114671642
5-bromo-2-(5-bromo-2-fluoroanilino)benzenecarbothioamide
CID 114891364
5-bromo-2-[4-(hydroxymethyl)phenoxy]benzenecarbothioamide
CID 114892255

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(5-bromo-2-fluorophenoxy)benzenecarbothioamide?
The IUPAC name of 5-bromo-2-(5-bromo-2-fluorophenoxy)benzenecarbothioamide (CID 114892303) is 5-bromo-2-(5-bromo-2-fluorophenoxy)benzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-(5-bromo-2-fluorophenoxy)benzenecarbothioamide?
The canonical SMILES for 5-bromo-2-(5-bromo-2-fluorophenoxy)benzenecarbothioamide is NC(=S)c1cc(Br)ccc1Oc1cc(Br)ccc1F.
What is the InChIKey of 5-bromo-2-(5-bromo-2-fluorophenoxy)benzenecarbothioamide?
The InChIKey is KAGYYEVLFACTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Br2FNOS/c14-7-2-4-11(9(5-7)13(17)19)18-12-6-8(15)1-3-10(12)16/h1-6H,(H2,17,19).
What are the key properties of 5-bromo-2-(5-bromo-2-fluorophenoxy)benzenecarbothioamide?
5-bromo-2-(5-bromo-2-fluorophenoxy)benzenecarbothioamide has a molecular weight of 405.09 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(5-bromo-2-fluorophenoxy)benzenecarbothioamide is sourced from PubChem (CID 114892303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).