ethyl 4-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate

C16H19Br2N3O5S — CID 4502844

IUPACethyl 4-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NC(=S)NNC(=O)COc1c(C)cc(Br)cc1Br
InChIInChI=1S/C16H19Br2N3O5S/c1-3-25-14(24)5-4-12(22)19-16(27)21-20-13(23)8-26-15-9(2)6-10(17)7-11(15)18/h6-7H,3-5,8H2,1-2H3,(H,20,23)(H2,19,21,22,27)
InChIKeyQPWGJAALBGHXFB-UHFFFAOYSA-N
MW525.22 g/mol
LogP2.26
Rot. Bonds7

About ethyl 4-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate

ethyl 4-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate (PubChem CID 4502844) has the molecular formula C16H19Br2N3O5S and a molecular weight of 525.22 g/mol. Its IUPAC name is ethyl 4-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate
PubChem CID4502844
Molecular FormulaC16H19Br2N3O5S
Molecular Weight525.22 g/mol
Exact Mass522.94
IUPAC Nameethyl 4-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NC(=S)NNC(=O)COc1c(C)cc(Br)cc1Br
InChIInChI=1S/C16H19Br2N3O5S/c1-3-25-14(24)5-4-12(22)19-16(27)21-20-13(23)8-26-15-9(2)6-10(17)7-11(15)18/h6-7H,3-5,8H2,1-2H3,(H,20,23)(H2,19,21,22,27)
InChIKeyQPWGJAALBGHXFB-UHFFFAOYSA-N
XLogP2.26
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.22
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobut-2-enoate
CID 3501549
N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide
CID 4509663
2-(4-chlorophenyl)-N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4937167
2-bromo-N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3381490
N-(tert-butylcarbamothioyl)-2-(2,4-dibromo-6-methylphenoxy)acetamide
CID 3362713
2-(2,4-dibromo-6-methylphenoxy)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]acetamide
CID 4510147
N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]tetradecanehydrazide
CID 54792259
N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17353934
2-methoxyethyl 4-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate
CID 17338975
N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]-4-propan-2-yloxybenzamide
CID 4952364
N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-ethoxyethoxy)benzamide
CID 17140059
propyl 4-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate
CID 4933738

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate (CID 4502844) is ethyl 4-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate is CCOC(=O)CCC(=O)NC(=S)NNC(=O)COc1c(C)cc(Br)cc1Br.
What is the InChIKey of ethyl 4-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate?
The InChIKey is QPWGJAALBGHXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Br2N3O5S/c1-3-25-14(24)5-4-12(22)19-16(27)21-20-13(23)8-26-15-9(2)6-10(17)7-11(15)18/h6-7H,3-5,8H2,1-2H3,(H,20,23)(H2,19,21,22,27).
What are the key properties of ethyl 4-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate?
ethyl 4-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate has a molecular weight of 525.22 g/mol, XLogP of 2.26, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate is sourced from PubChem (CID 4502844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).