3-bromo-4-(4-fluoro-2-methylphenoxy)benzenecarbothioamide

C14H11BrFNOS — CID 82804683

IUPAC3-bromo-4-(4-fluoro-2-methylphenoxy)benzenecarbothioamide
SMILESCc1cc(F)ccc1Oc1ccc(C(N)=S)cc1Br
InChIInChI=1S/C14H11BrFNOS/c1-8-6-10(16)3-5-12(8)18-13-4-2-9(14(17)19)7-11(13)15/h2-7H,1H3,(H2,17,19)
InChIKeyIZDCZJRDTOCIEC-UHFFFAOYSA-N
MW340.22 g/mol
LogP4.32
Rot. Bonds3

About 3-bromo-4-(4-fluoro-2-methylphenoxy)benzenecarbothioamide

3-bromo-4-(4-fluoro-2-methylphenoxy)benzenecarbothioamide (PubChem CID 82804683) has the molecular formula C14H11BrFNOS and a molecular weight of 340.22 g/mol. Its IUPAC name is 3-bromo-4-(4-fluoro-2-methylphenoxy)benzenecarbothioamide.

Molecular Properties

Compound Name3-bromo-4-(4-fluoro-2-methylphenoxy)benzenecarbothioamide
PubChem CID82804683
Molecular FormulaC14H11BrFNOS
Molecular Weight340.22 g/mol
Exact Mass338.97
IUPAC Name3-bromo-4-(4-fluoro-2-methylphenoxy)benzenecarbothioamide
SMILESCc1cc(F)ccc1Oc1ccc(C(N)=S)cc1Br
InChIInChI=1S/C14H11BrFNOS/c1-8-6-10(16)3-5-12(8)18-13-4-2-9(14(17)19)7-11(13)15/h2-7H,1H3,(H2,17,19)
InChIKeyIZDCZJRDTOCIEC-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

3-bromo-4-(2-bromo-4-methylphenoxy)benzenecarbothioamide
CID 82804196
3-bromo-4-(4-methylsulfanylphenoxy)benzenecarbothioamide
CID 82803754
3-bromo-4-(4-bromophenoxy)benzenecarbothioamide
CID 82804773
3-bromo-4-propan-2-yloxybenzenecarbothioamide
CID 82804581
4-(3-bromophenoxy)-3-methylbenzenecarbothioamide
CID 54934108
5-bromo-2-(5-fluoro-2-methylphenoxy)benzenecarbothioamide
CID 102981778
3-bromo-4-(4-ethyl-2-methoxyphenoxy)benzenecarbothioamide
CID 107664923
4-(2-bromo-4-fluorophenoxy)-3-fluorobenzamide
CID 43232827
3-bromo-4-(2,5-difluorophenoxy)-N'-hydroxybenzenecarboximidamide
CID 82799197
3-bromo-4-fluorobenzenecarbothioamide
CID 79023809
4-fluoro-2-methyl-1-(2-methylphenoxy)benzene
CID 69045546
3-bromo-4-(3-tert-butylphenoxy)benzenecarbothioamide
CID 82787330

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(4-fluoro-2-methylphenoxy)benzenecarbothioamide?
The IUPAC name of 3-bromo-4-(4-fluoro-2-methylphenoxy)benzenecarbothioamide (CID 82804683) is 3-bromo-4-(4-fluoro-2-methylphenoxy)benzenecarbothioamide.
What is the SMILES notation for 3-bromo-4-(4-fluoro-2-methylphenoxy)benzenecarbothioamide?
The canonical SMILES for 3-bromo-4-(4-fluoro-2-methylphenoxy)benzenecarbothioamide is Cc1cc(F)ccc1Oc1ccc(C(N)=S)cc1Br.
What is the InChIKey of 3-bromo-4-(4-fluoro-2-methylphenoxy)benzenecarbothioamide?
The InChIKey is IZDCZJRDTOCIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFNOS/c1-8-6-10(16)3-5-12(8)18-13-4-2-9(14(17)19)7-11(13)15/h2-7H,1H3,(H2,17,19).
What are the key properties of 3-bromo-4-(4-fluoro-2-methylphenoxy)benzenecarbothioamide?
3-bromo-4-(4-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 3-bromo-4-(4-fluoro-2-methylphenoxy)benzenecarbothioamide is sourced from PubChem (CID 82804683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).