4-[(2,4-dibromophenoxy)methyl]-2-methoxybenzenecarbothioamide

C15H13Br2NO2S — CID 106789188

IUPAC4-[(2,4-dibromophenoxy)methyl]-2-methoxybenzenecarbothioamide
SMILESCOc1cc(COc2ccc(Br)cc2Br)ccc1C(N)=S
InChIInChI=1S/C15H13Br2NO2S/c1-19-14-6-9(2-4-11(14)15(18)21)8-20-13-5-3-10(16)7-12(13)17/h2-7H,8H2,1H3,(H2,18,21)
InChIKeyPHKXGVDWDHYIFY-UHFFFAOYSA-N
MW431.15 g/mol
LogP4.43
Rot. Bonds5

About 4-[(2,4-dibromophenoxy)methyl]-2-methoxybenzenecarbothioamide

4-[(2,4-dibromophenoxy)methyl]-2-methoxybenzenecarbothioamide (PubChem CID 106789188) has the molecular formula C15H13Br2NO2S and a molecular weight of 431.15 g/mol. Its IUPAC name is 4-[(2,4-dibromophenoxy)methyl]-2-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name4-[(2,4-dibromophenoxy)methyl]-2-methoxybenzenecarbothioamide
PubChem CID106789188
Molecular FormulaC15H13Br2NO2S
Molecular Weight431.15 g/mol
Exact Mass428.90
IUPAC Name4-[(2,4-dibromophenoxy)methyl]-2-methoxybenzenecarbothioamide
SMILESCOc1cc(COc2ccc(Br)cc2Br)ccc1C(N)=S
InChIInChI=1S/C15H13Br2NO2S/c1-19-14-6-9(2-4-11(14)15(18)21)8-20-13-5-3-10(16)7-12(13)17/h2-7H,8H2,1H3,(H2,18,21)
InChIKeyPHKXGVDWDHYIFY-UHFFFAOYSA-N
XLogP4.43
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.15
LogP ≤ 54.43
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

5-[(4-bromo-2-fluorophenoxy)methyl]-2-methoxybenzenecarbothioamide
CID 65344049
5-[(5-bromo-2-fluorophenoxy)methyl]-2-methoxybenzenecarbothioamide
CID 114672512
4-[(4-bromo-3-methylphenoxy)methyl]-2-methoxybenzenecarbothioamide
CID 106789213
4-[(4-fluoro-2-methylphenoxy)methyl]-2-methoxybenzenecarbothioamide
CID 106789204
2-[(3-bromophenyl)methoxy]-4-methoxybenzenecarbothioamide
CID 82826744
4-[(3,5-dichlorophenoxy)methyl]-2-methoxybenzenecarbothioamide
CID 106789156
4-(ethoxymethyl)-2-methoxybenzenecarbothioamide
CID 106789106
4-[(5-fluoro-2-methylphenoxy)methyl]-2-methoxybenzenecarbothioamide
CID 106789221
[3-bromo-4-[(3-bromo-4-methoxyphenyl)methoxy]phenyl]methanamine
CID 63045813
4-[(2-bromo-4-methylphenoxy)methyl]-2-methoxybenzoic acid
CID 106794003
2-bromo-4-[(4-bromo-2-propan-2-ylphenoxy)methyl]-1-methoxybenzene
CID 115402080
5-[(5-bromo-2-fluorophenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107879958

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dibromophenoxy)methyl]-2-methoxybenzenecarbothioamide?
The IUPAC name of 4-[(2,4-dibromophenoxy)methyl]-2-methoxybenzenecarbothioamide (CID 106789188) is 4-[(2,4-dibromophenoxy)methyl]-2-methoxybenzenecarbothioamide.
What is the SMILES notation for 4-[(2,4-dibromophenoxy)methyl]-2-methoxybenzenecarbothioamide?
The canonical SMILES for 4-[(2,4-dibromophenoxy)methyl]-2-methoxybenzenecarbothioamide is COc1cc(COc2ccc(Br)cc2Br)ccc1C(N)=S.
What is the InChIKey of 4-[(2,4-dibromophenoxy)methyl]-2-methoxybenzenecarbothioamide?
The InChIKey is PHKXGVDWDHYIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2NO2S/c1-19-14-6-9(2-4-11(14)15(18)21)8-20-13-5-3-10(16)7-12(13)17/h2-7H,8H2,1H3,(H2,18,21).
What are the key properties of 4-[(2,4-dibromophenoxy)methyl]-2-methoxybenzenecarbothioamide?
4-[(2,4-dibromophenoxy)methyl]-2-methoxybenzenecarbothioamide has a molecular weight of 431.15 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dibromophenoxy)methyl]-2-methoxybenzenecarbothioamide is sourced from PubChem (CID 106789188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).