propyl 4-[[2-(2,4-dibromo-6-methylphenoxy)acetyl]carbamothioylamino]benzoate

C20H20Br2N2O4S — CID 3361154

IUPACpropyl 4-[[2-(2,4-dibromo-6-methylphenoxy)acetyl]carbamothioylamino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=S)NC(=O)COc2c(C)cc(Br)cc2Br)cc1
InChIInChI=1S/C20H20Br2N2O4S/c1-3-8-27-19(26)13-4-6-15(7-5-13)23-20(29)24-17(25)11-28-18-12(2)9-14(21)10-16(18)22/h4-7,9-10H,3,8,11H2,1-2H3,(H2,23,24,25,29)
InChIKeyWCFRQPMLBBHPFQ-UHFFFAOYSA-N
MW544.27 g/mol
LogP4.98
Rot. Bonds7

About propyl 4-[[2-(2,4-dibromo-6-methylphenoxy)acetyl]carbamothioylamino]benzoate

propyl 4-[[2-(2,4-dibromo-6-methylphenoxy)acetyl]carbamothioylamino]benzoate (PubChem CID 3361154) has the molecular formula C20H20Br2N2O4S and a molecular weight of 544.27 g/mol. Its IUPAC name is propyl 4-[[2-(2,4-dibromo-6-methylphenoxy)acetyl]carbamothioylamino]benzoate.

Molecular Properties

Compound Namepropyl 4-[[2-(2,4-dibromo-6-methylphenoxy)acetyl]carbamothioylamino]benzoate
PubChem CID3361154
Molecular FormulaC20H20Br2N2O4S
Molecular Weight544.27 g/mol
Exact Mass541.95
IUPAC Namepropyl 4-[[2-(2,4-dibromo-6-methylphenoxy)acetyl]carbamothioylamino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=S)NC(=O)COc2c(C)cc(Br)cc2Br)cc1
InChIInChI=1S/C20H20Br2N2O4S/c1-3-8-27-19(26)13-4-6-15(7-5-13)23-20(29)24-17(25)11-28-18-12(2)9-14(21)10-16(18)22/h4-7,9-10H,3,8,11H2,1-2H3,(H2,23,24,25,29)
InChIKeyWCFRQPMLBBHPFQ-UHFFFAOYSA-N
XLogP4.98
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.27
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze propyl 4-[[2-(2,4-dibromo-6-methylphenoxy)acetyl]carbamothioylamino]benzoate with MolForge

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Related Compounds

butyl 4-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]benzoate
CID 19175460
ethyl 4-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]benzoate
CID 3337210
propyl 4-(butanoylcarbamothioylamino)benzoate
CID 2187200
4-[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]benzoic acid
CID 28676661
ethyl 4-[[2-(4-bromo-3-methylphenoxy)acetyl]carbamothioylamino]benzoate
CID 3377359
propyl 4-[[2-(4-chlorophenoxy)acetyl]carbamothioylamino]benzoate
CID 4632527
2-(2,4-dibromo-6-methylphenoxy)-N-[[3-(hydroxymethyl)phenyl]carbamothioyl]acetamide
CID 3362727
N-[4-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide
CID 4509981
2-(2,4-dibromo-6-methylphenoxy)-N-(naphthalen-1-ylcarbamothioyl)acetamide
CID 3357985
propyl 4-[(3,4-dimethylbenzoyl)carbamothioylamino]benzoate
CID 2279265
N-(tert-butylcarbamothioyl)-2-(2,4-dibromo-6-methylphenoxy)acetamide
CID 3362713
2-(2,4-dibromo-6-methylphenoxy)-N-[(2,4-dichlorophenyl)carbamothioyl]acetamide
CID 3382314

Frequently Asked Questions

What is the IUPAC name of propyl 4-[[2-(2,4-dibromo-6-methylphenoxy)acetyl]carbamothioylamino]benzoate?
The IUPAC name of propyl 4-[[2-(2,4-dibromo-6-methylphenoxy)acetyl]carbamothioylamino]benzoate (CID 3361154) is propyl 4-[[2-(2,4-dibromo-6-methylphenoxy)acetyl]carbamothioylamino]benzoate.
What is the SMILES notation for propyl 4-[[2-(2,4-dibromo-6-methylphenoxy)acetyl]carbamothioylamino]benzoate?
The canonical SMILES for propyl 4-[[2-(2,4-dibromo-6-methylphenoxy)acetyl]carbamothioylamino]benzoate is CCCOC(=O)c1ccc(NC(=S)NC(=O)COc2c(C)cc(Br)cc2Br)cc1.
What is the InChIKey of propyl 4-[[2-(2,4-dibromo-6-methylphenoxy)acetyl]carbamothioylamino]benzoate?
The InChIKey is WCFRQPMLBBHPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Br2N2O4S/c1-3-8-27-19(26)13-4-6-15(7-5-13)23-20(29)24-17(25)11-28-18-12(2)9-14(21)10-16(18)22/h4-7,9-10H,3,8,11H2,1-2H3,(H2,23,24,25,29).
What are the key properties of propyl 4-[[2-(2,4-dibromo-6-methylphenoxy)acetyl]carbamothioylamino]benzoate?
propyl 4-[[2-(2,4-dibromo-6-methylphenoxy)acetyl]carbamothioylamino]benzoate has a molecular weight of 544.27 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[2-(2,4-dibromo-6-methylphenoxy)acetyl]carbamothioylamino]benzoate is sourced from PubChem (CID 3361154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).