propyl 4-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate

C17H22BrN3O5S — CID 4933738

IUPACpropyl 4-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate
SMILESCCCOC(=O)CCC(=O)NC(=S)NNC(=O)COc1ccc(C)cc1Br
InChIInChI=1S/C17H22BrN3O5S/c1-3-8-25-16(24)7-6-14(22)19-17(27)21-20-15(23)10-26-13-5-4-11(2)9-12(13)18/h4-5,9H,3,6-8,10H2,1-2H3,(H,20,23)(H2,19,21,22,27)
InChIKeyISWFCBPVWGLLER-UHFFFAOYSA-N
MW460.35 g/mol
LogP1.89
Rot. Bonds8

About propyl 4-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate

propyl 4-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate (PubChem CID 4933738) has the molecular formula C17H22BrN3O5S and a molecular weight of 460.35 g/mol. Its IUPAC name is propyl 4-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate.

Molecular Properties

Compound Namepropyl 4-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate
PubChem CID4933738
Molecular FormulaC17H22BrN3O5S
Molecular Weight460.35 g/mol
Exact Mass459.05
IUPAC Namepropyl 4-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate
SMILESCCCOC(=O)CCC(=O)NC(=S)NNC(=O)COc1ccc(C)cc1Br
InChIInChI=1S/C17H22BrN3O5S/c1-3-8-25-16(24)7-6-14(22)19-17(27)21-20-15(23)10-26-13-5-4-11(2)9-12(13)18/h4-5,9H,3,6-8,10H2,1-2H3,(H,20,23)(H2,19,21,22,27)
InChIKeyISWFCBPVWGLLER-UHFFFAOYSA-N
XLogP1.89
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.35
LogP ≤ 51.89
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'}

Analyze propyl 4-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate 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

2-methoxyethyl 4-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate
CID 17338975
propyl 4-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate
CID 4933696
2-methoxyethyl 4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate
CID 17339000
propyl 4-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate
CID 4933739
2-methoxyethyl 4-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate
CID 17338999
N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-3-phenylpropanamide
CID 5089781
2-phenylethyl 4-[2-[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate
CID 4947014
2-(2-bromo-4-methylphenoxy)-N'-[2-(2-bromo-4-methylphenoxy)acetyl]acetohydrazide
CID 5089524
2-(2-bromo-4-methylphenoxy)-N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4504422
2-(4-bromo-2-chlorophenoxy)-N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3289773
3-bromo-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-propoxybenzamide
CID 17343147
propyl 4-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioylamino]-4-oxobutanoate
CID 4933687

Frequently Asked Questions

What is the IUPAC name of propyl 4-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate?
The IUPAC name of propyl 4-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate (CID 4933738) is propyl 4-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate.
What is the SMILES notation for propyl 4-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate?
The canonical SMILES for propyl 4-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate is CCCOC(=O)CCC(=O)NC(=S)NNC(=O)COc1ccc(C)cc1Br.
What is the InChIKey of propyl 4-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate?
The InChIKey is ISWFCBPVWGLLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3O5S/c1-3-8-25-16(24)7-6-14(22)19-17(27)21-20-15(23)10-26-13-5-4-11(2)9-12(13)18/h4-5,9H,3,6-8,10H2,1-2H3,(H,20,23)(H2,19,21,22,27).
What are the key properties of propyl 4-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate?
propyl 4-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate has a molecular weight of 460.35 g/mol, XLogP of 1.89, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate is sourced from PubChem (CID 4933738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).