3-[(2-bromo-5-methoxyphenyl)methoxy]benzenecarbothioamide

C15H14BrNO2S — CID 65323381

IUPAC3-[(2-bromo-5-methoxyphenyl)methoxy]benzenecarbothioamide
SMILESCOc1ccc(Br)c(COc2cccc(C(N)=S)c2)c1
InChIInChI=1S/C15H14BrNO2S/c1-18-12-5-6-14(16)11(8-12)9-19-13-4-2-3-10(7-13)15(17)20/h2-8H,9H2,1H3,(H2,17,20)
InChIKeyDJKXWGNGAGOQFT-UHFFFAOYSA-N
MW352.25 g/mol
LogP3.67
Rot. Bonds5

About 3-[(2-bromo-5-methoxyphenyl)methoxy]benzenecarbothioamide

3-[(2-bromo-5-methoxyphenyl)methoxy]benzenecarbothioamide (PubChem CID 65323381) has the molecular formula C15H14BrNO2S and a molecular weight of 352.25 g/mol. Its IUPAC name is 3-[(2-bromo-5-methoxyphenyl)methoxy]benzenecarbothioamide.

Molecular Properties

Compound Name3-[(2-bromo-5-methoxyphenyl)methoxy]benzenecarbothioamide
PubChem CID65323381
Molecular FormulaC15H14BrNO2S
Molecular Weight352.25 g/mol
Exact Mass350.99
IUPAC Name3-[(2-bromo-5-methoxyphenyl)methoxy]benzenecarbothioamide
SMILESCOc1ccc(Br)c(COc2cccc(C(N)=S)c2)c1
InChIInChI=1S/C15H14BrNO2S/c1-18-12-5-6-14(16)11(8-12)9-19-13-4-2-3-10(7-13)15(17)20/h2-8H,9H2,1H3,(H2,17,20)
InChIKeyDJKXWGNGAGOQFT-UHFFFAOYSA-N
XLogP3.67
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(2-bromo-5-methoxyphenyl)methoxy]-3-chlorobenzenecarbothioamide
CID 65322766
3-[2-(4-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 20985322
4-[(3-methoxyphenoxy)methyl]-3-methylbenzenecarbothioamide
CID 114482204
(1S)-1-[3-[(2-bromo-5-methoxyphenyl)methoxy]phenyl]ethanol
CID 65323262
5-bromo-2-[(2-bromo-5-methoxyphenyl)methoxy]benzenecarbothioamide
CID 83135882
1-bromo-2-[(2,6-dimethylphenoxy)methyl]-4-methoxybenzene
CID 65326131
3-[(2-bromo-4-methoxyphenyl)methoxy]phenol
CID 117221199
4-[(2-bromo-5-methoxyphenyl)methoxy]-2-fluoroaniline
CID 65322368
3-[(3-methoxyphenyl)methoxymethyl]benzenecarbothioamide
CID 24701742
1-[(2-bromo-5-methoxyphenyl)methoxy]-5-methoxynaphthalene
CID 22728210
3-[2-(2-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 22683307
4-[(2-bromo-5-methoxyphenyl)methoxy]-2-chlorobenzenecarboximidamide
CID 102724538

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-5-methoxyphenyl)methoxy]benzenecarbothioamide?
The IUPAC name of 3-[(2-bromo-5-methoxyphenyl)methoxy]benzenecarbothioamide (CID 65323381) is 3-[(2-bromo-5-methoxyphenyl)methoxy]benzenecarbothioamide.
What is the SMILES notation for 3-[(2-bromo-5-methoxyphenyl)methoxy]benzenecarbothioamide?
The canonical SMILES for 3-[(2-bromo-5-methoxyphenyl)methoxy]benzenecarbothioamide is COc1ccc(Br)c(COc2cccc(C(N)=S)c2)c1.
What is the InChIKey of 3-[(2-bromo-5-methoxyphenyl)methoxy]benzenecarbothioamide?
The InChIKey is DJKXWGNGAGOQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO2S/c1-18-12-5-6-14(16)11(8-12)9-19-13-4-2-3-10(7-13)15(17)20/h2-8H,9H2,1H3,(H2,17,20).
What are the key properties of 3-[(2-bromo-5-methoxyphenyl)methoxy]benzenecarbothioamide?
3-[(2-bromo-5-methoxyphenyl)methoxy]benzenecarbothioamide has a molecular weight of 352.25 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-5-methoxyphenyl)methoxy]benzenecarbothioamide is sourced from PubChem (CID 65323381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).