4-(4-bromo-2,5-dichlorophenoxy)-3-fluorobenzenecarbothioamide

C13H7BrCl2FNOS — CID 107658125

IUPAC4-(4-bromo-2,5-dichlorophenoxy)-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(Oc2cc(Cl)c(Br)cc2Cl)c(F)c1
InChIInChI=1S/C13H7BrCl2FNOS/c14-7-4-9(16)12(5-8(7)15)19-11-2-1-6(13(18)20)3-10(11)17/h1-5H,(H2,18,20)
InChIKeySCRCNIBLKZMYHC-UHFFFAOYSA-N
MW395.08 g/mol
LogP5.32
Rot. Bonds3

About 4-(4-bromo-2,5-dichlorophenoxy)-3-fluorobenzenecarbothioamide

4-(4-bromo-2,5-dichlorophenoxy)-3-fluorobenzenecarbothioamide (PubChem CID 107658125) has the molecular formula C13H7BrCl2FNOS and a molecular weight of 395.08 g/mol. Its IUPAC name is 4-(4-bromo-2,5-dichlorophenoxy)-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(4-bromo-2,5-dichlorophenoxy)-3-fluorobenzenecarbothioamide
PubChem CID107658125
Molecular FormulaC13H7BrCl2FNOS
Molecular Weight395.08 g/mol
Exact Mass392.88
IUPAC Name4-(4-bromo-2,5-dichlorophenoxy)-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(Oc2cc(Cl)c(Br)cc2Cl)c(F)c1
InChIInChI=1S/C13H7BrCl2FNOS/c14-7-4-9(16)12(5-8(7)15)19-11-2-1-6(13(18)20)3-10(11)17/h1-5H,(H2,18,20)
InChIKeySCRCNIBLKZMYHC-UHFFFAOYSA-N
XLogP5.32
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.08
LogP ≤ 55.32
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-chlorophenoxy)-3-fluorobenzenecarbothioamide
CID 43658043
4-(3-chloro-2-fluorophenoxy)-3-fluorobenzenecarbothioamide
CID 116689080
3-fluoro-4-(2-fluorophenoxy)benzenecarbothioamide
CID 43658041
4-(4-chloro-3-fluorophenoxy)-3-fluorobenzenecarbothioamide
CID 82717287
4-bromo-2-(4-bromo-2,5-dichlorophenoxy)benzenecarbothioamide
CID 107658112
2-(4-bromo-2,5-dichlorophenoxy)-4-methylbenzenecarbothioamide
CID 107658141
3,5-difluoro-4-(2,4,5-trichlorophenoxy)benzenecarbothioamide
CID 81285767
3-(4-bromo-2,5-dichlorophenoxy)pyridine-2-carbothioamide
CID 107658134
N-[[4-(4-bromo-2,5-dichlorophenoxy)-3-fluorophenyl]methyl]ethanamine
CID 107659542
3-chloro-4-(3-chloro-4-fluorophenoxy)benzenecarbothioamide
CID 55256885
4-(2-bromo-4-chlorophenoxy)-3,5-difluorobenzenecarbothioamide
CID 81285921
3-chloro-4-(4-fluorophenoxy)benzenecarbothioamide
CID 63087309

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2,5-dichlorophenoxy)-3-fluorobenzenecarbothioamide?
The IUPAC name of 4-(4-bromo-2,5-dichlorophenoxy)-3-fluorobenzenecarbothioamide (CID 107658125) is 4-(4-bromo-2,5-dichlorophenoxy)-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-(4-bromo-2,5-dichlorophenoxy)-3-fluorobenzenecarbothioamide?
The canonical SMILES for 4-(4-bromo-2,5-dichlorophenoxy)-3-fluorobenzenecarbothioamide is NC(=S)c1ccc(Oc2cc(Cl)c(Br)cc2Cl)c(F)c1.
What is the InChIKey of 4-(4-bromo-2,5-dichlorophenoxy)-3-fluorobenzenecarbothioamide?
The InChIKey is SCRCNIBLKZMYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrCl2FNOS/c14-7-4-9(16)12(5-8(7)15)19-11-2-1-6(13(18)20)3-10(11)17/h1-5H,(H2,18,20).
What are the key properties of 4-(4-bromo-2,5-dichlorophenoxy)-3-fluorobenzenecarbothioamide?
4-(4-bromo-2,5-dichlorophenoxy)-3-fluorobenzenecarbothioamide has a molecular weight of 395.08 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2,5-dichlorophenoxy)-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 107658125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).