2,4-dibromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-5-methoxyaniline

C13H12Br3NOS — CID 103411374

IUPAC2,4-dibromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-5-methoxyaniline
SMILESCOc1cc(NCc2cc(Br)c(C)s2)c(Br)cc1Br
InChIInChI=1S/C13H12Br3NOS/c1-7-9(14)3-8(19-7)6-17-12-5-13(18-2)11(16)4-10(12)15/h3-5,17H,6H2,1-2H3
InChIKeyZRDGQRRQZFRNKK-UHFFFAOYSA-N
MW470.02 g/mol
LogP5.96
Rot. Bonds4

About 2,4-dibromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-5-methoxyaniline

2,4-dibromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-5-methoxyaniline (PubChem CID 103411374) has the molecular formula C13H12Br3NOS and a molecular weight of 470.02 g/mol. Its IUPAC name is 2,4-dibromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-5-methoxyaniline.

Molecular Properties

Compound Name2,4-dibromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-5-methoxyaniline
PubChem CID103411374
Molecular FormulaC13H12Br3NOS
Molecular Weight470.02 g/mol
Exact Mass466.82
IUPAC Name2,4-dibromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-5-methoxyaniline
SMILESCOc1cc(NCc2cc(Br)c(C)s2)c(Br)cc1Br
InChIInChI=1S/C13H12Br3NOS/c1-7-9(14)3-8(19-7)6-17-12-5-13(18-2)11(16)4-10(12)15/h3-5,17H,6H2,1-2H3
InChIKeyZRDGQRRQZFRNKK-UHFFFAOYSA-N
XLogP5.96
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.02
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-dibromo-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-5-methoxyaniline
CID 103412784
methyl 2-[(4-bromo-5-methylthiophen-2-yl)methylamino]benzoate
CID 102831498
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1,1-dimethoxypropan-2-amine
CID 102835924
5-bromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-methylaniline
CID 102833355
2,4-dibromo-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-methoxyaniline
CID 103412974
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-ethoxy-4-methylaniline
CID 102834467
4-[(4-bromo-5-methylthiophen-2-yl)methylamino]-2,5-dimethylphenol
CID 106953702
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,5-diethoxyaniline
CID 102830232
2,4-dibromo-N-[(5-fluoro-2-methylphenyl)methyl]-5-methoxyaniline
CID 103413131
2,4-dibromo-5-methoxy-N-(1,3-thiazol-4-ylmethyl)aniline
CID 103412233
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-4-methyl-2-propoxyaniline
CID 102834473
N-(1-benzothiophen-3-ylmethyl)-2,4-dibromo-5-methoxyaniline
CID 103411269

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-5-methoxyaniline?
The IUPAC name of 2,4-dibromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-5-methoxyaniline (CID 103411374) is 2,4-dibromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-5-methoxyaniline.
What is the SMILES notation for 2,4-dibromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-5-methoxyaniline?
The canonical SMILES for 2,4-dibromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-5-methoxyaniline is COc1cc(NCc2cc(Br)c(C)s2)c(Br)cc1Br.
What is the InChIKey of 2,4-dibromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-5-methoxyaniline?
The InChIKey is ZRDGQRRQZFRNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Br3NOS/c1-7-9(14)3-8(19-7)6-17-12-5-13(18-2)11(16)4-10(12)15/h3-5,17H,6H2,1-2H3.
What are the key properties of 2,4-dibromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-5-methoxyaniline?
2,4-dibromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-5-methoxyaniline has a molecular weight of 470.02 g/mol, XLogP of 5.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-5-methoxyaniline is sourced from PubChem (CID 103411374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).