5-bromo-2-(5-fluoro-2-methylphenoxy)benzenecarbothioamide

C14H11BrFNOS — CID 102981778

IUPAC5-bromo-2-(5-fluoro-2-methylphenoxy)benzenecarbothioamide
SMILESCc1ccc(F)cc1Oc1ccc(Br)cc1C(N)=S
InChIInChI=1S/C14H11BrFNOS/c1-8-2-4-10(16)7-13(8)18-12-5-3-9(15)6-11(12)14(17)19/h2-7H,1H3,(H2,17,19)
InChIKeyNLZBHLSSGWRGNT-UHFFFAOYSA-N
MW340.22 g/mol
LogP4.32
Rot. Bonds3

About 5-bromo-2-(5-fluoro-2-methylphenoxy)benzenecarbothioamide

5-bromo-2-(5-fluoro-2-methylphenoxy)benzenecarbothioamide (PubChem CID 102981778) has the molecular formula C14H11BrFNOS and a molecular weight of 340.22 g/mol. Its IUPAC name is 5-bromo-2-(5-fluoro-2-methylphenoxy)benzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-(5-fluoro-2-methylphenoxy)benzenecarbothioamide
PubChem CID102981778
Molecular FormulaC14H11BrFNOS
Molecular Weight340.22 g/mol
Exact Mass338.97
IUPAC Name5-bromo-2-(5-fluoro-2-methylphenoxy)benzenecarbothioamide
SMILESCc1ccc(F)cc1Oc1ccc(Br)cc1C(N)=S
InChIInChI=1S/C14H11BrFNOS/c1-8-2-4-10(16)7-13(8)18-12-5-3-9(15)6-11(12)14(17)19/h2-7H,1H3,(H2,17,19)
InChIKeyNLZBHLSSGWRGNT-UHFFFAOYSA-N
XLogP4.32
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 54.32
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-(5-fluoro-2-methylphenoxy)-N'-hydroxybenzenecarboximidamide
CID 102981960
2-(2,5-dimethylphenoxy)-5-fluorobenzenecarbothioamide
CID 63674918
5-bromo-2-(5-fluoro-2-methylphenoxy)aniline
CID 102980259
5-bromo-2-(5-bromo-2-fluorophenoxy)benzenecarbothioamide
CID 114892303
5-bromo-2-(3-fluorophenoxy)benzenecarbothioamide
CID 114892209
5-bromo-2-(4-fluoro-2-methylphenoxy)-N'-hydroxybenzenecarboximidamide
CID 114892801
5-bromo-2-(2-bromo-4-methylphenoxy)benzenecarbothioamide
CID 114892224
4-bromo-2-(5-fluoro-2-methylphenoxy)benzoic acid
CID 102987538
[2-(5-bromo-2-methylphenoxy)-5-fluorophenyl]methanol
CID 107284920
3-(5-fluoro-2-methylphenoxy)pyridine-2-carbothioamide
CID 102981785
1-[2-(4-bromo-2-methylphenoxy)-5-fluorophenyl]ethanone
CID 63532818
3-bromo-4-(4-fluoro-2-methylphenoxy)benzenecarbothioamide
CID 82804683

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(5-fluoro-2-methylphenoxy)benzenecarbothioamide?
The IUPAC name of 5-bromo-2-(5-fluoro-2-methylphenoxy)benzenecarbothioamide (CID 102981778) is 5-bromo-2-(5-fluoro-2-methylphenoxy)benzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-(5-fluoro-2-methylphenoxy)benzenecarbothioamide?
The canonical SMILES for 5-bromo-2-(5-fluoro-2-methylphenoxy)benzenecarbothioamide is Cc1ccc(F)cc1Oc1ccc(Br)cc1C(N)=S.
What is the InChIKey of 5-bromo-2-(5-fluoro-2-methylphenoxy)benzenecarbothioamide?
The InChIKey is NLZBHLSSGWRGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFNOS/c1-8-2-4-10(16)7-13(8)18-12-5-3-9(15)6-11(12)14(17)19/h2-7H,1H3,(H2,17,19).
What are the key properties of 5-bromo-2-(5-fluoro-2-methylphenoxy)benzenecarbothioamide?
5-bromo-2-(5-fluoro-2-methylphenoxy)benzenecarbothioamide has a molecular weight of 340.22 g/mol, XLogP of 4.32, 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-fluoro-2-methylphenoxy)benzenecarbothioamide is sourced from PubChem (CID 102981778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).