ethyl 4-[[2-(2-methylphenoxy)acetyl]carbamothioylamino]benzoate

C19H20N2O4S — CID 4635289

IUPACethyl 4-[[2-(2-methylphenoxy)acetyl]carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NC(=O)COc2ccccc2C)cc1
InChIInChI=1S/C19H20N2O4S/c1-3-24-18(23)14-8-10-15(11-9-14)20-19(26)21-17(22)12-25-16-7-5-4-6-13(16)2/h4-11H,3,12H2,1-2H3,(H2,20,21,22,26)
InChIKeyUXIUEUQHTUGRBM-UHFFFAOYSA-N
MW372.45 g/mol
LogP3.06
Rot. Bonds6

About ethyl 4-[[2-(2-methylphenoxy)acetyl]carbamothioylamino]benzoate

ethyl 4-[[2-(2-methylphenoxy)acetyl]carbamothioylamino]benzoate (PubChem CID 4635289) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is ethyl 4-[[2-(2-methylphenoxy)acetyl]carbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(2-methylphenoxy)acetyl]carbamothioylamino]benzoate
PubChem CID4635289
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Nameethyl 4-[[2-(2-methylphenoxy)acetyl]carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NC(=O)COc2ccccc2C)cc1
InChIInChI=1S/C19H20N2O4S/c1-3-24-18(23)14-8-10-15(11-9-14)20-19(26)21-17(22)12-25-16-7-5-4-6-13(16)2/h4-11H,3,12H2,1-2H3,(H2,20,21,22,26)
InChIKeyUXIUEUQHTUGRBM-UHFFFAOYSA-N
XLogP3.06
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 53.06
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-chlorophenoxy)acetyl]carbamothioylamino]benzoate
CID 5254098
ethyl 4-[[2-(4-bromo-3-methylphenoxy)acetyl]carbamothioylamino]benzoate
CID 3377359
methyl 4-[[2-(2-propan-2-ylphenoxy)acetyl]carbamothioylamino]benzoate
CID 19188236
methyl 4-[(2-phenoxyacetyl)carbamothioylamino]benzoate
CID 692113
ethyl 4-(3,3-dimethylbutanoylcarbamothioylamino)benzoate
CID 19189202
2-(diethylamino)ethyl 4-[[2-(2-methylphenoxy)acetyl]amino]benzoate
CID 8961510
2-chloro-5-[[2-(2-methylphenoxy)acetyl]carbamothioylamino]benzoic acid
CID 4507057
ethyl 4-[(2-butoxybenzoyl)carbamothioylamino]benzoate
CID 4941401
ethyl 4-[[2-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate
CID 4945828
ethyl 4-[(3-methoxyphenyl)carbamothioylamino]benzoate
CID 976671
N-[(2-fluorophenyl)carbamothioyl]-2-(2-methylphenoxy)acetamide
CID 833807
N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide
CID 22775369

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(2-methylphenoxy)acetyl]carbamothioylamino]benzoate?
The IUPAC name of ethyl 4-[[2-(2-methylphenoxy)acetyl]carbamothioylamino]benzoate (CID 4635289) is ethyl 4-[[2-(2-methylphenoxy)acetyl]carbamothioylamino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(2-methylphenoxy)acetyl]carbamothioylamino]benzoate?
The canonical SMILES for ethyl 4-[[2-(2-methylphenoxy)acetyl]carbamothioylamino]benzoate is CCOC(=O)c1ccc(NC(=S)NC(=O)COc2ccccc2C)cc1.
What is the InChIKey of ethyl 4-[[2-(2-methylphenoxy)acetyl]carbamothioylamino]benzoate?
The InChIKey is UXIUEUQHTUGRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-3-24-18(23)14-8-10-15(11-9-14)20-19(26)21-17(22)12-25-16-7-5-4-6-13(16)2/h4-11H,3,12H2,1-2H3,(H2,20,21,22,26).
What are the key properties of ethyl 4-[[2-(2-methylphenoxy)acetyl]carbamothioylamino]benzoate?
ethyl 4-[[2-(2-methylphenoxy)acetyl]carbamothioylamino]benzoate has a molecular weight of 372.45 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(2-methylphenoxy)acetyl]carbamothioylamino]benzoate is sourced from PubChem (CID 4635289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).