4-(5-bromo-2,3-difluorophenoxy)-3,5-difluorobenzenecarbothioamide

C13H6BrF4NOS — CID 107098392

IUPAC4-(5-bromo-2,3-difluorophenoxy)-3,5-difluorobenzenecarbothioamide
SMILESNC(=S)c1cc(F)c(Oc2cc(Br)cc(F)c2F)c(F)c1
InChIInChI=1S/C13H6BrF4NOS/c14-6-3-7(15)11(18)10(4-6)20-12-8(16)1-5(13(19)21)2-9(12)17/h1-4H,(H2,19,21)
InChIKeyFGXDVZHNNXOHCN-UHFFFAOYSA-N
MW380.16 g/mol
LogP4.43
Rot. Bonds3

About 4-(5-bromo-2,3-difluorophenoxy)-3,5-difluorobenzenecarbothioamide

4-(5-bromo-2,3-difluorophenoxy)-3,5-difluorobenzenecarbothioamide (PubChem CID 107098392) has the molecular formula C13H6BrF4NOS and a molecular weight of 380.16 g/mol. Its IUPAC name is 4-(5-bromo-2,3-difluorophenoxy)-3,5-difluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(5-bromo-2,3-difluorophenoxy)-3,5-difluorobenzenecarbothioamide
PubChem CID107098392
Molecular FormulaC13H6BrF4NOS
Molecular Weight380.16 g/mol
Exact Mass378.93
IUPAC Name4-(5-bromo-2,3-difluorophenoxy)-3,5-difluorobenzenecarbothioamide
SMILESNC(=S)c1cc(F)c(Oc2cc(Br)cc(F)c2F)c(F)c1
InChIInChI=1S/C13H6BrF4NOS/c14-6-3-7(15)11(18)10(4-6)20-12-8(16)1-5(13(19)21)2-9(12)17/h1-4H,(H2,19,21)
InChIKeyFGXDVZHNNXOHCN-UHFFFAOYSA-N
XLogP4.43
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.16
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(2-bromo-4-chlorophenoxy)-3,5-difluorobenzenecarbothioamide
CID 81285921
2-(5-bromo-2,3-difluorophenoxy)ethanethioamide
CID 107098426
3,5-difluoro-4-(2,4,5-trichlorophenoxy)benzenecarbothioamide
CID 81285767
3,5-difluoro-4-(2-methylphenoxy)benzenecarbothioamide
CID 81286479
5-(5-bromo-2,3-difluorophenoxy)pyridine-2-carbothioamide
CID 107098345
4-(2-chloro-4-methylphenoxy)-3,5-difluorobenzenecarbothioamide
CID 81285477
2-[(5-bromo-2,3-difluorophenoxy)methyl]-5-fluorobenzenecarbothioamide
CID 107098447
3,5-difluoro-4-[(2-methyl-3-pyridinyl)oxy]benzenecarbothioamide
CID 81285627
2-amino-3-(5-bromo-2,3-difluorophenoxy)benzamide
CID 107100826
4-(5-bromo-2-fluorophenoxy)-3,5-difluoro-N'-hydroxybenzenecarboximidamide
CID 114673566
4-(5-bromo-2,3-difluorophenoxy)aniline
CID 107097389
2-(5-bromo-2,3-difluorophenoxy)ethanimidamide
CID 107099812

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2,3-difluorophenoxy)-3,5-difluorobenzenecarbothioamide?
The IUPAC name of 4-(5-bromo-2,3-difluorophenoxy)-3,5-difluorobenzenecarbothioamide (CID 107098392) is 4-(5-bromo-2,3-difluorophenoxy)-3,5-difluorobenzenecarbothioamide.
What is the SMILES notation for 4-(5-bromo-2,3-difluorophenoxy)-3,5-difluorobenzenecarbothioamide?
The canonical SMILES for 4-(5-bromo-2,3-difluorophenoxy)-3,5-difluorobenzenecarbothioamide is NC(=S)c1cc(F)c(Oc2cc(Br)cc(F)c2F)c(F)c1.
What is the InChIKey of 4-(5-bromo-2,3-difluorophenoxy)-3,5-difluorobenzenecarbothioamide?
The InChIKey is FGXDVZHNNXOHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrF4NOS/c14-6-3-7(15)11(18)10(4-6)20-12-8(16)1-5(13(19)21)2-9(12)17/h1-4H,(H2,19,21).
What are the key properties of 4-(5-bromo-2,3-difluorophenoxy)-3,5-difluorobenzenecarbothioamide?
4-(5-bromo-2,3-difluorophenoxy)-3,5-difluorobenzenecarbothioamide has a molecular weight of 380.16 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2,3-difluorophenoxy)-3,5-difluorobenzenecarbothioamide is sourced from PubChem (CID 107098392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).