methyl 4-[[2-(2-chlorophenoxy)acetyl]carbamothioylamino]benzoate

C17H15ClN2O4S — CID 5254098

IUPACmethyl 4-[[2-(2-chlorophenoxy)acetyl]carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=S)NC(=O)COc2ccccc2Cl)cc1
InChIInChI=1S/C17H15ClN2O4S/c1-23-16(22)11-6-8-12(9-7-11)19-17(25)20-15(21)10-24-14-5-3-2-4-13(14)18/h2-9H,10H2,1H3,(H2,19,20,21,25)
InChIKeyKKKPDFUVQQNRDY-UHFFFAOYSA-N
MW378.84 g/mol
LogP3.02
Rot. Bonds5

About methyl 4-[[2-(2-chlorophenoxy)acetyl]carbamothioylamino]benzoate

methyl 4-[[2-(2-chlorophenoxy)acetyl]carbamothioylamino]benzoate (PubChem CID 5254098) has the molecular formula C17H15ClN2O4S and a molecular weight of 378.84 g/mol. Its IUPAC name is methyl 4-[[2-(2-chlorophenoxy)acetyl]carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(2-chlorophenoxy)acetyl]carbamothioylamino]benzoate
PubChem CID5254098
Molecular FormulaC17H15ClN2O4S
Molecular Weight378.84 g/mol
Exact Mass378.04
IUPAC Namemethyl 4-[[2-(2-chlorophenoxy)acetyl]carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=S)NC(=O)COc2ccccc2Cl)cc1
InChIInChI=1S/C17H15ClN2O4S/c1-23-16(22)11-6-8-12(9-7-11)19-17(25)20-15(21)10-24-14-5-3-2-4-13(14)18/h2-9H,10H2,1H3,(H2,19,20,21,25)
InChIKeyKKKPDFUVQQNRDY-UHFFFAOYSA-N
XLogP3.02
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.84
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[2-(2-propan-2-ylphenoxy)acetyl]carbamothioylamino]benzoate
CID 19188236
methyl 4-[(2-phenoxyacetyl)carbamothioylamino]benzoate
CID 692113
2-(2-chlorophenoxy)-N-(naphthalen-2-ylcarbamothioyl)acetamide
CID 1016441
3-chloro-N-[4-[[2-(2-chlorophenoxy)acetyl]carbamothioylamino]phenyl]benzamide
CID 5153630
ethyl 4-[[2-(2-methylphenoxy)acetyl]carbamothioylamino]benzoate
CID 4635289
2-(2-chlorophenoxy)-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]acetamide
CID 5259058
N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyphenoxy)acetamide
CID 4506696
2-(2-chlorophenoxy)-N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide
CID 1324558
2-(2,4-dichlorophenoxy)-N-(phenylcarbamothioyl)acetamide
CID 4630939
2-(2-chlorophenoxy)-N-(naphthalen-1-ylcarbamothioyl)acetamide
CID 4990404
4-[[2-(2-chlorophenoxy)acetyl]amino]-N,N-dimethylbenzamide
CID 2631997
2-(2-chlorophenoxy)-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3378134

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(2-chlorophenoxy)acetyl]carbamothioylamino]benzoate?
The IUPAC name of methyl 4-[[2-(2-chlorophenoxy)acetyl]carbamothioylamino]benzoate (CID 5254098) is methyl 4-[[2-(2-chlorophenoxy)acetyl]carbamothioylamino]benzoate.
What is the SMILES notation for methyl 4-[[2-(2-chlorophenoxy)acetyl]carbamothioylamino]benzoate?
The canonical SMILES for methyl 4-[[2-(2-chlorophenoxy)acetyl]carbamothioylamino]benzoate is COC(=O)c1ccc(NC(=S)NC(=O)COc2ccccc2Cl)cc1.
What is the InChIKey of methyl 4-[[2-(2-chlorophenoxy)acetyl]carbamothioylamino]benzoate?
The InChIKey is KKKPDFUVQQNRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O4S/c1-23-16(22)11-6-8-12(9-7-11)19-17(25)20-15(21)10-24-14-5-3-2-4-13(14)18/h2-9H,10H2,1H3,(H2,19,20,21,25).
What are the key properties of methyl 4-[[2-(2-chlorophenoxy)acetyl]carbamothioylamino]benzoate?
methyl 4-[[2-(2-chlorophenoxy)acetyl]carbamothioylamino]benzoate has a molecular weight of 378.84 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(2-chlorophenoxy)acetyl]carbamothioylamino]benzoate is sourced from PubChem (CID 5254098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).