4-(3-bromo-5-fluorophenoxy)-2-methylbenzenecarbothioamide

C14H11BrFNOS — CID 81331604

IUPAC4-(3-bromo-5-fluorophenoxy)-2-methylbenzenecarbothioamide
SMILESCc1cc(Oc2cc(F)cc(Br)c2)ccc1C(N)=S
InChIInChI=1S/C14H11BrFNOS/c1-8-4-11(2-3-13(8)14(17)19)18-12-6-9(15)5-10(16)7-12/h2-7H,1H3,(H2,17,19)
InChIKeyCFQMFONNTSMTNR-UHFFFAOYSA-N
MW340.22 g/mol
LogP4.32
Rot. Bonds3

About 4-(3-bromo-5-fluorophenoxy)-2-methylbenzenecarbothioamide

4-(3-bromo-5-fluorophenoxy)-2-methylbenzenecarbothioamide (PubChem CID 81331604) has the molecular formula C14H11BrFNOS and a molecular weight of 340.22 g/mol. Its IUPAC name is 4-(3-bromo-5-fluorophenoxy)-2-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-(3-bromo-5-fluorophenoxy)-2-methylbenzenecarbothioamide
PubChem CID81331604
Molecular FormulaC14H11BrFNOS
Molecular Weight340.22 g/mol
Exact Mass338.97
IUPAC Name4-(3-bromo-5-fluorophenoxy)-2-methylbenzenecarbothioamide
SMILESCc1cc(Oc2cc(F)cc(Br)c2)ccc1C(N)=S
InChIInChI=1S/C14H11BrFNOS/c1-8-4-11(2-3-13(8)14(17)19)18-12-6-9(15)5-10(16)7-12/h2-7H,1H3,(H2,17,19)
InChIKeyCFQMFONNTSMTNR-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

4-(2,4-difluorophenoxy)-2-methylbenzenecarbothioamide
CID 81277855
2-bromo-4-(3,4-dimethylphenoxy)benzenecarbothioamide
CID 107278286
2-bromo-4-(4-chloro-3,5-dimethylphenoxy)benzenecarbothioamide
CID 107278341
2-bromo-4-(4-chloro-3-methylphenoxy)benzenecarbothioamide
CID 107278307
4-(3-bromo-5-fluorophenoxy)-2-methylbenzonitrile
CID 81332260
4-(4-bromo-2-chlorophenoxy)-2-methylbenzenecarbothioamide
CID 81278085
4-(4-ethoxyphenoxy)-2-methylbenzenecarbothioamide
CID 81277177
4-(2-fluoro-5-methylphenoxy)-2-methylbenzenecarbothioamide
CID 81277338
2-methyl-4-(2,3,6-trimethylphenoxy)benzenecarbothioamide
CID 81278245
4-(3-bromo-5-fluorophenoxy)-2,6-dimethylpyridine-3-carbothioamide
CID 81331605
2-(3-bromo-5-fluorophenoxy)naphthalene
CID 19764778
2-(3-bromo-5-fluorophenoxy)-4-methylbenzenecarboximidamide
CID 81332379

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-5-fluorophenoxy)-2-methylbenzenecarbothioamide?
The IUPAC name of 4-(3-bromo-5-fluorophenoxy)-2-methylbenzenecarbothioamide (CID 81331604) is 4-(3-bromo-5-fluorophenoxy)-2-methylbenzenecarbothioamide.
What is the SMILES notation for 4-(3-bromo-5-fluorophenoxy)-2-methylbenzenecarbothioamide?
The canonical SMILES for 4-(3-bromo-5-fluorophenoxy)-2-methylbenzenecarbothioamide is Cc1cc(Oc2cc(F)cc(Br)c2)ccc1C(N)=S.
What is the InChIKey of 4-(3-bromo-5-fluorophenoxy)-2-methylbenzenecarbothioamide?
The InChIKey is CFQMFONNTSMTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFNOS/c1-8-4-11(2-3-13(8)14(17)19)18-12-6-9(15)5-10(16)7-12/h2-7H,1H3,(H2,17,19).
What are the key properties of 4-(3-bromo-5-fluorophenoxy)-2-methylbenzenecarbothioamide?
4-(3-bromo-5-fluorophenoxy)-2-methylbenzenecarbothioamide 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 4-(3-bromo-5-fluorophenoxy)-2-methylbenzenecarbothioamide is sourced from PubChem (CID 81331604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).