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

C13H7BrClF2NOS — CID 81285921

IUPAC4-(2-bromo-4-chlorophenoxy)-3,5-difluorobenzenecarbothioamide
SMILESNC(=S)c1cc(F)c(Oc2ccc(Cl)cc2Br)c(F)c1
InChIInChI=1S/C13H7BrClF2NOS/c14-8-5-7(15)1-2-11(8)19-12-9(16)3-6(13(18)20)4-10(12)17/h1-5H,(H2,18,20)
InChIKeyVVVFWSADFMOVIT-UHFFFAOYSA-N
MW378.63 g/mol
LogP4.81
Rot. Bonds3

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

4-(2-bromo-4-chlorophenoxy)-3,5-difluorobenzenecarbothioamide (PubChem CID 81285921) has the molecular formula C13H7BrClF2NOS and a molecular weight of 378.63 g/mol. Its IUPAC name is 4-(2-bromo-4-chlorophenoxy)-3,5-difluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(2-bromo-4-chlorophenoxy)-3,5-difluorobenzenecarbothioamide
PubChem CID81285921
Molecular FormulaC13H7BrClF2NOS
Molecular Weight378.63 g/mol
Exact Mass376.91
IUPAC Name4-(2-bromo-4-chlorophenoxy)-3,5-difluorobenzenecarbothioamide
SMILESNC(=S)c1cc(F)c(Oc2ccc(Cl)cc2Br)c(F)c1
InChIInChI=1S/C13H7BrClF2NOS/c14-8-5-7(15)1-2-11(8)19-12-9(16)3-6(13(18)20)4-10(12)17/h1-5H,(H2,18,20)
InChIKeyVVVFWSADFMOVIT-UHFFFAOYSA-N
XLogP4.81
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.63
LogP ≤ 54.81
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

4-(2-chloro-4-methylphenoxy)-3,5-difluorobenzenecarbothioamide
CID 81285477
3,5-difluoro-4-(2,4,5-trichlorophenoxy)benzenecarbothioamide
CID 81285767
4-(2-bromo-4-chlorophenoxy)-3,5-difluorobenzaldehyde
CID 63050225
4-(5-bromo-2,3-difluorophenoxy)-3,5-difluorobenzenecarbothioamide
CID 107098392
2-(2-bromo-4-chlorophenoxy)benzenecarbothioamide
CID 28602334
4-(2-bromo-4-chlorophenoxy)-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 43658275
N-[[4-(2-bromo-4-chlorophenoxy)-3,5-difluorophenyl]methyl]ethanamine
CID 63552010
3,5-difluoro-4-(2-methylphenoxy)benzenecarbothioamide
CID 81286479
3-(2-bromo-4-chlorophenoxy)pyrazine-2-carbothioamide
CID 62683633
4-(2,4-dichlorophenoxy)-3,5-difluoro-N'-hydroxybenzenecarboximidamide
CID 81286790
4-(4-bromo-2,5-dichlorophenoxy)-3-fluorobenzenecarbothioamide
CID 107658125
4-(2-bromo-4-chlorophenoxy)pyridine-2-carbothioamide
CID 62924720

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-chlorophenoxy)-3,5-difluorobenzenecarbothioamide?
The IUPAC name of 4-(2-bromo-4-chlorophenoxy)-3,5-difluorobenzenecarbothioamide (CID 81285921) is 4-(2-bromo-4-chlorophenoxy)-3,5-difluorobenzenecarbothioamide.
What is the SMILES notation for 4-(2-bromo-4-chlorophenoxy)-3,5-difluorobenzenecarbothioamide?
The canonical SMILES for 4-(2-bromo-4-chlorophenoxy)-3,5-difluorobenzenecarbothioamide is NC(=S)c1cc(F)c(Oc2ccc(Cl)cc2Br)c(F)c1.
What is the InChIKey of 4-(2-bromo-4-chlorophenoxy)-3,5-difluorobenzenecarbothioamide?
The InChIKey is VVVFWSADFMOVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrClF2NOS/c14-8-5-7(15)1-2-11(8)19-12-9(16)3-6(13(18)20)4-10(12)17/h1-5H,(H2,18,20).
What are the key properties of 4-(2-bromo-4-chlorophenoxy)-3,5-difluorobenzenecarbothioamide?
4-(2-bromo-4-chlorophenoxy)-3,5-difluorobenzenecarbothioamide has a molecular weight of 378.63 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-chlorophenoxy)-3,5-difluorobenzenecarbothioamide is sourced from PubChem (CID 81285921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).