2-(2,5-dibromo-4-methoxyphenoxy)butanethioamide

C11H13Br2NO2S — CID 79416082

IUPAC2-(2,5-dibromo-4-methoxyphenoxy)butanethioamide
SMILESCCC(Oc1cc(Br)c(OC)cc1Br)C(N)=S
InChIInChI=1S/C11H13Br2NO2S/c1-3-8(11(14)17)16-10-5-6(12)9(15-2)4-7(10)13/h4-5,8H,3H2,1-2H3,(H2,14,17)
InChIKeyBCGLHHYBXGKCIP-UHFFFAOYSA-N
MW383.11 g/mol
LogP3.66
Rot. Bonds5

About 2-(2,5-dibromo-4-methoxyphenoxy)butanethioamide

2-(2,5-dibromo-4-methoxyphenoxy)butanethioamide (PubChem CID 79416082) has the molecular formula C11H13Br2NO2S and a molecular weight of 383.11 g/mol. Its IUPAC name is 2-(2,5-dibromo-4-methoxyphenoxy)butanethioamide.

Molecular Properties

Compound Name2-(2,5-dibromo-4-methoxyphenoxy)butanethioamide
PubChem CID79416082
Molecular FormulaC11H13Br2NO2S
Molecular Weight383.11 g/mol
Exact Mass380.90
IUPAC Name2-(2,5-dibromo-4-methoxyphenoxy)butanethioamide
SMILESCCC(Oc1cc(Br)c(OC)cc1Br)C(N)=S
InChIInChI=1S/C11H13Br2NO2S/c1-3-8(11(14)17)16-10-5-6(12)9(15-2)4-7(10)13/h4-5,8H,3H2,1-2H3,(H2,14,17)
InChIKeyBCGLHHYBXGKCIP-UHFFFAOYSA-N
XLogP3.66
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.11
LogP ≤ 53.66
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

2-(2,5-dibromo-4-methoxyphenoxy)propan-1-amine
CID 79415829
1,4-dibromo-2,5-di(pentan-3-yloxy)benzene
CID 102111957
2-(2,5-dibromo-4-methoxyphenoxy)-N-methylpentan-1-amine
CID 83046199
3-(3-bromo-4-methoxyphenyl)-2-methylpropanethioamide
CID 83926107
2-(2,5-dibromo-4-methoxyphenoxy)-N-propylbutan-1-amine
CID 79404261
2-bromo-4,5-dimethoxybenzenecarbothioamide
CID 60925363
(3R)-3-(2,5-dibromo-4-methoxyphenoxy)butanoic acid
CID 103548086
2-amino-1-(5-bromo-2,4-dimethoxyphenyl)ethanol
CID 84714352
(1R)-1-(3-bromo-4-methoxyphenyl)propan-1-amine
CID 28881228
1-bromo-4-(1-bromo-2-ethylbutyl)-2,5-dimethoxybenzene
CID 105057365
4-(1-amino-1-oxobutan-2-yl)oxy-3-bromo-5-methoxybenzoic acid
CID 62899490
2-(2,4-dibromo-5-methoxyanilino)butanamide
CID 103413422

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dibromo-4-methoxyphenoxy)butanethioamide?
The IUPAC name of 2-(2,5-dibromo-4-methoxyphenoxy)butanethioamide (CID 79416082) is 2-(2,5-dibromo-4-methoxyphenoxy)butanethioamide.
What is the SMILES notation for 2-(2,5-dibromo-4-methoxyphenoxy)butanethioamide?
The canonical SMILES for 2-(2,5-dibromo-4-methoxyphenoxy)butanethioamide is CCC(Oc1cc(Br)c(OC)cc1Br)C(N)=S.
What is the InChIKey of 2-(2,5-dibromo-4-methoxyphenoxy)butanethioamide?
The InChIKey is BCGLHHYBXGKCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Br2NO2S/c1-3-8(11(14)17)16-10-5-6(12)9(15-2)4-7(10)13/h4-5,8H,3H2,1-2H3,(H2,14,17).
What are the key properties of 2-(2,5-dibromo-4-methoxyphenoxy)butanethioamide?
2-(2,5-dibromo-4-methoxyphenoxy)butanethioamide has a molecular weight of 383.11 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dibromo-4-methoxyphenoxy)butanethioamide is sourced from PubChem (CID 79416082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).