5-bromo-2-methoxyaniline;2-(5-bromo-2-methoxyphenyl)iminoethanethial

C16H16Br2N2O2S — CID 161093799

IUPAC5-bromo-2-methoxyaniline;2-(5-bromo-2-methoxyphenyl)iminoethanethial
SMILESCOc1ccc(Br)cc1/N=C/C=S.COc1ccc(Br)cc1N
InChIInChI=1S/C9H8BrNOS.C7H8BrNO/c1-12-9-3-2-7(10)6-8(9)11-4-5-13;1-10-7-3-2-5(8)4-6(7)9/h2-6H,1H3;2-4H,9H2,1H3/b11-4+;
InChIKeyUHNFDGZNUBORNC-SODSUQDMSA-N
MW460.19 g/mol
LogP5.20
Rot. Bonds4

About 5-bromo-2-methoxyaniline;2-(5-bromo-2-methoxyphenyl)iminoethanethial

5-bromo-2-methoxyaniline;2-(5-bromo-2-methoxyphenyl)iminoethanethial (PubChem CID 161093799) has the molecular formula C16H16Br2N2O2S and a molecular weight of 460.19 g/mol. Its IUPAC name is 5-bromo-2-methoxyaniline;2-(5-bromo-2-methoxyphenyl)iminoethanethial.

Molecular Properties

Compound Name5-bromo-2-methoxyaniline;2-(5-bromo-2-methoxyphenyl)iminoethanethial
PubChem CID161093799
Molecular FormulaC16H16Br2N2O2S
Molecular Weight460.19 g/mol
Exact Mass457.93
IUPAC Name5-bromo-2-methoxyaniline;2-(5-bromo-2-methoxyphenyl)iminoethanethial
SMILESCOc1ccc(Br)cc1/N=C/C=S.COc1ccc(Br)cc1N
InChIInChI=1S/C9H8BrNOS.C7H8BrNO/c1-12-9-3-2-7(10)6-8(9)11-4-5-13;1-10-7-3-2-5(8)4-6(7)9/h2-6H,1H3;2-4H,9H2,1H3/b11-4+;
InChIKeyUHNFDGZNUBORNC-SODSUQDMSA-N
XLogP5.20
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.19
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methoxyaniline;2-(5-bromo-2-methoxyphenyl)iminoethanethial?
The IUPAC name of 5-bromo-2-methoxyaniline;2-(5-bromo-2-methoxyphenyl)iminoethanethial (CID 161093799) is 5-bromo-2-methoxyaniline;2-(5-bromo-2-methoxyphenyl)iminoethanethial.
What is the SMILES notation for 5-bromo-2-methoxyaniline;2-(5-bromo-2-methoxyphenyl)iminoethanethial?
The canonical SMILES for 5-bromo-2-methoxyaniline;2-(5-bromo-2-methoxyphenyl)iminoethanethial is COc1ccc(Br)cc1/N=C/C=S.COc1ccc(Br)cc1N.
What is the InChIKey of 5-bromo-2-methoxyaniline;2-(5-bromo-2-methoxyphenyl)iminoethanethial?
The InChIKey is UHNFDGZNUBORNC-SODSUQDMSA-N. The full InChI is InChI=1S/C9H8BrNOS.C7H8BrNO/c1-12-9-3-2-7(10)6-8(9)11-4-5-13;1-10-7-3-2-5(8)4-6(7)9/h2-6H,1H3;2-4H,9H2,1H3/b11-4+;.
What are the key properties of 5-bromo-2-methoxyaniline;2-(5-bromo-2-methoxyphenyl)iminoethanethial?
5-bromo-2-methoxyaniline;2-(5-bromo-2-methoxyphenyl)iminoethanethial has a molecular weight of 460.19 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methoxyaniline;2-(5-bromo-2-methoxyphenyl)iminoethanethial is sourced from PubChem (CID 161093799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).