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

C16H17Br2N3O5S — CID 3501549

IUPACethyl 4-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobut-2-enoate
SMILESCCOC(=O)C=CC(=O)NC(=S)NNC(=O)COc1c(C)cc(Br)cc1Br
InChIInChI=1S/C16H17Br2N3O5S/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/h4-7H,3,8H2,1-2H3,(H,20,23)(H2,19,21,22,27)
InChIKeyXJEDNRGSPMBTAG-UHFFFAOYSA-N
MW523.20 g/mol
LogP2.04
Rot. Bonds6

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

ethyl 4-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobut-2-enoate (PubChem CID 3501549) has the molecular formula C16H17Br2N3O5S and a molecular weight of 523.20 g/mol. Its IUPAC name is ethyl 4-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl 4-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobut-2-enoate
PubChem CID3501549
Molecular FormulaC16H17Br2N3O5S
Molecular Weight523.20 g/mol
Exact Mass520.93
IUPAC Nameethyl 4-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobut-2-enoate
SMILESCCOC(=O)C=CC(=O)NC(=S)NNC(=O)COc1c(C)cc(Br)cc1Br
InChIInChI=1S/C16H17Br2N3O5S/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/h4-7H,3,8H2,1-2H3,(H,20,23)(H2,19,21,22,27)
InChIKeyXJEDNRGSPMBTAG-UHFFFAOYSA-N
XLogP2.04
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.20
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl 4-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate
CID 4502844
2-bromo-N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3381490
2-(4-chlorophenyl)-N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4937167
N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide
CID 4509663
N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]-4-propan-2-yloxybenzamide
CID 4952364
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
(E)-N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]-3-(4-ethoxyphenyl)prop-2-enehydrazide
CID 17227271
N-(tert-butylcarbamothioyl)-2-(2,4-dibromo-6-methylphenoxy)acetamide
CID 3362713
N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-ethoxyethoxy)benzamide
CID 17140059
2-(2,4-dibromo-6-methylphenoxy)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]acetamide
CID 4510147
(E)-N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]-3-(4-methylphenyl)prop-2-enehydrazide
CID 6121077

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobut-2-enoate?
The IUPAC name of ethyl 4-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobut-2-enoate (CID 3501549) is ethyl 4-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobut-2-enoate.
What is the SMILES notation for ethyl 4-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobut-2-enoate?
The canonical SMILES for ethyl 4-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobut-2-enoate is CCOC(=O)C=CC(=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-oxobut-2-enoate?
The InChIKey is XJEDNRGSPMBTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Br2N3O5S/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/h4-7H,3,8H2,1-2H3,(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-oxobut-2-enoate?
ethyl 4-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobut-2-enoate has a molecular weight of 523.20 g/mol, XLogP of 2.04, 6 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-oxobut-2-enoate is sourced from PubChem (CID 3501549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).