2-methoxyethyl 4-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate

C16H19Br2N3O6S — CID 17338975

IUPAC2-methoxyethyl 4-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate
SMILESCOCCOC(=O)CCC(=O)NC(=S)NNC(=O)COc1ccc(Br)cc1Br
InChIInChI=1S/C16H19Br2N3O6S/c1-25-6-7-26-15(24)5-4-13(22)19-16(28)21-20-14(23)9-27-12-3-2-10(17)8-11(12)18/h2-3,8H,4-7,9H2,1H3,(H,20,23)(H2,19,21,22,28)
InChIKeyWGKBDTMRNZXEOX-UHFFFAOYSA-N
MW541.22 g/mol
LogP1.58
Rot. Bonds9

About 2-methoxyethyl 4-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate

2-methoxyethyl 4-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate (PubChem CID 17338975) has the molecular formula C16H19Br2N3O6S and a molecular weight of 541.22 g/mol. Its IUPAC name is 2-methoxyethyl 4-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate.

Molecular Properties

Compound Name2-methoxyethyl 4-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate
PubChem CID17338975
Molecular FormulaC16H19Br2N3O6S
Molecular Weight541.22 g/mol
Exact Mass538.94
IUPAC Name2-methoxyethyl 4-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate
SMILESCOCCOC(=O)CCC(=O)NC(=S)NNC(=O)COc1ccc(Br)cc1Br
InChIInChI=1S/C16H19Br2N3O6S/c1-25-6-7-26-15(24)5-4-13(22)19-16(28)21-20-14(23)9-27-12-3-2-10(17)8-11(12)18/h2-3,8H,4-7,9H2,1H3,(H,20,23)(H2,19,21,22,28)
InChIKeyWGKBDTMRNZXEOX-UHFFFAOYSA-N
XLogP1.58
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.22
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-methoxyethyl 4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate
CID 17339000
2-methoxyethyl 4-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate
CID 17338999
propyl 4-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate
CID 4933738
N-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioyl]-2,2-dimethylpropanamide
CID 4927735
2-(2,4-dibromophenoxy)-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4505578
2-methoxyethyl 4-[[(3,4-dimethoxybenzoyl)amino]carbamothioylamino]-4-oxobutanoate
CID 17339002
propyl 4-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate
CID 4933739
2-(2,4-dibromophenoxy)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]acetamide
CID 4505740
N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-2-(2,4-dibromophenoxy)acetamide
CID 3341936
2-methoxyethyl 4-oxo-4-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioylamino]butanoate
CID 17338934
1-tert-butyl-3-[[2-(2,4-dibromophenoxy)acetyl]amino]thiourea
CID 26286565
5-bromo-N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357724

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate?
The IUPAC name of 2-methoxyethyl 4-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate (CID 17338975) is 2-methoxyethyl 4-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate.
What is the SMILES notation for 2-methoxyethyl 4-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate?
The canonical SMILES for 2-methoxyethyl 4-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate is COCCOC(=O)CCC(=O)NC(=S)NNC(=O)COc1ccc(Br)cc1Br.
What is the InChIKey of 2-methoxyethyl 4-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate?
The InChIKey is WGKBDTMRNZXEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Br2N3O6S/c1-25-6-7-26-15(24)5-4-13(22)19-16(28)21-20-14(23)9-27-12-3-2-10(17)8-11(12)18/h2-3,8H,4-7,9H2,1H3,(H,20,23)(H2,19,21,22,28).
What are the key properties of 2-methoxyethyl 4-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate?
2-methoxyethyl 4-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate has a molecular weight of 541.22 g/mol, XLogP of 1.58, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 4-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate is sourced from PubChem (CID 17338975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).