O-methyl 2-(3-bromo-4-methoxyanilino)-2-oxoethanethioate

C10H10BrNO3S — CID 139546924

IUPACO-methyl 2-(3-bromo-4-methoxyanilino)-2-oxoethanethioate
SMILESCOC(=S)C(=O)Nc1ccc(OC)c(Br)c1
InChIInChI=1S/C10H10BrNO3S/c1-14-8-4-3-6(5-7(8)11)12-9(13)10(16)15-2/h3-5H,1-2H3,(H,12,13)
InChIKeyDZQVHORGGWQOKL-UHFFFAOYSA-N
MW304.17 g/mol
LogP2.37
Rot. Bonds2

About O-methyl 2-(3-bromo-4-methoxyanilino)-2-oxoethanethioate

O-methyl 2-(3-bromo-4-methoxyanilino)-2-oxoethanethioate (PubChem CID 139546924) has the molecular formula C10H10BrNO3S and a molecular weight of 304.17 g/mol. Its IUPAC name is O-methyl 2-(3-bromo-4-methoxyanilino)-2-oxoethanethioate.

Molecular Properties

Compound NameO-methyl 2-(3-bromo-4-methoxyanilino)-2-oxoethanethioate
PubChem CID139546924
Molecular FormulaC10H10BrNO3S
Molecular Weight304.17 g/mol
Exact Mass302.96
IUPAC NameO-methyl 2-(3-bromo-4-methoxyanilino)-2-oxoethanethioate
SMILESCOC(=S)C(=O)Nc1ccc(OC)c(Br)c1
InChIInChI=1S/C10H10BrNO3S/c1-14-8-4-3-6(5-7(8)11)12-9(13)10(16)15-2/h3-5H,1-2H3,(H,12,13)
InChIKeyDZQVHORGGWQOKL-UHFFFAOYSA-N
XLogP2.37
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.17
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(3-bromo-4-methoxyanilino)-2-oxoacetate;methyl 2-(3-bromo-4-methoxyanilino)-2-sulfanylideneacetate
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N-(3-bromo-4-methoxyphenyl)pyridine-4-carboxamide
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4,5-dibromo-N-(3-bromo-4-methoxyphenyl)thiophene-2-carboxamide
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2-amino-N-(3-bromo-4-methoxyphenyl)-2-ethylbutanamide
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2-amino-3-(3-bromo-4-methoxyanilino)-3-oxopropanoic acid
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CID 79811706

Frequently Asked Questions

What is the IUPAC name of O-methyl 2-(3-bromo-4-methoxyanilino)-2-oxoethanethioate?
The IUPAC name of O-methyl 2-(3-bromo-4-methoxyanilino)-2-oxoethanethioate (CID 139546924) is O-methyl 2-(3-bromo-4-methoxyanilino)-2-oxoethanethioate.
What is the SMILES notation for O-methyl 2-(3-bromo-4-methoxyanilino)-2-oxoethanethioate?
The canonical SMILES for O-methyl 2-(3-bromo-4-methoxyanilino)-2-oxoethanethioate is COC(=S)C(=O)Nc1ccc(OC)c(Br)c1.
What is the InChIKey of O-methyl 2-(3-bromo-4-methoxyanilino)-2-oxoethanethioate?
The InChIKey is DZQVHORGGWQOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO3S/c1-14-8-4-3-6(5-7(8)11)12-9(13)10(16)15-2/h3-5H,1-2H3,(H,12,13).
What are the key properties of O-methyl 2-(3-bromo-4-methoxyanilino)-2-oxoethanethioate?
O-methyl 2-(3-bromo-4-methoxyanilino)-2-oxoethanethioate has a molecular weight of 304.17 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl 2-(3-bromo-4-methoxyanilino)-2-oxoethanethioate is sourced from PubChem (CID 139546924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).