ethyl 4-[(2-phenoxyacetyl)carbamothioylamino]benzoate

C18H18N2O4S — CID 1011235

IUPACethyl 4-[(2-phenoxyacetyl)carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NC(=O)COc2ccccc2)cc1
InChIInChI=1S/C18H18N2O4S/c1-2-23-17(22)13-8-10-14(11-9-13)19-18(25)20-16(21)12-24-15-6-4-3-5-7-15/h3-11H,2,12H2,1H3,(H2,19,20,21,25)
InChIKeyDYICRFPYWGIYLB-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.76
Rot. Bonds6

About ethyl 4-[(2-phenoxyacetyl)carbamothioylamino]benzoate

ethyl 4-[(2-phenoxyacetyl)carbamothioylamino]benzoate (PubChem CID 1011235) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is ethyl 4-[(2-phenoxyacetyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2-phenoxyacetyl)carbamothioylamino]benzoate
PubChem CID1011235
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Nameethyl 4-[(2-phenoxyacetyl)carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NC(=O)COc2ccccc2)cc1
InChIInChI=1S/C18H18N2O4S/c1-2-23-17(22)13-8-10-14(11-9-13)19-18(25)20-16(21)12-24-15-6-4-3-5-7-15/h3-11H,2,12H2,1H3,(H2,19,20,21,25)
InChIKeyDYICRFPYWGIYLB-UHFFFAOYSA-N
XLogP2.76
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.76
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

Ethyl 4-(3-benzoylthioureido)benzoate
CID 708478
Ethyl 4-({[(2-fluorophenyl)carbonyl]carbamothioyl}amino)benzoate
CID 881603
Ethyl 4-({[4-(sulfamoyloxy)phenyl]carbamoyl}amino)benzoate
CID 70692550
4-[[(4-Methoxyanilino)-oxomethyl]amino]benzoic acid methyl ester
CID 970268
Methyl 4-[(2-phenoxypropanoyl)amino]benzoate
CID 2867477
Methyl 4-(3-phenoxypropanoylamino)benzoate
CID 725603
Phenyl ({[4-(methoxycarbonyl)phenyl]amino}carbonylamino)formate
CID 728299
Ethyl 4-{[(2-methoxyphenoxy)acetyl]amino}benzoate
CID 661259
4-(3-Phenyl-thioureido)-benzoic acid ethyl ester
CID 832843
4-methoxy-N-((2-oxo-2H-chromen-6-yl)carbamothioyl)benzamide
CID 2012106
3-ethoxy-N-(phenylcarbamothioyl)benzamide
CID 883514
Butyl 4-(furan-2-carbonylcarbamothioylamino)benzoate
CID 2269652

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-phenoxyacetyl)carbamothioylamino]benzoate?
The IUPAC name of ethyl 4-[(2-phenoxyacetyl)carbamothioylamino]benzoate (CID 1011235) is ethyl 4-[(2-phenoxyacetyl)carbamothioylamino]benzoate.
What is the SMILES notation for ethyl 4-[(2-phenoxyacetyl)carbamothioylamino]benzoate?
The canonical SMILES for ethyl 4-[(2-phenoxyacetyl)carbamothioylamino]benzoate is CCOC(=O)c1ccc(NC(=S)NC(=O)COc2ccccc2)cc1.
What is the InChIKey of ethyl 4-[(2-phenoxyacetyl)carbamothioylamino]benzoate?
The InChIKey is DYICRFPYWGIYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-2-23-17(22)13-8-10-14(11-9-13)19-18(25)20-16(21)12-24-15-6-4-3-5-7-15/h3-11H,2,12H2,1H3,(H2,19,20,21,25).
What are the key properties of ethyl 4-[(2-phenoxyacetyl)carbamothioylamino]benzoate?
ethyl 4-[(2-phenoxyacetyl)carbamothioylamino]benzoate has a molecular weight of 358.42 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-phenoxyacetyl)carbamothioylamino]benzoate is sourced from PubChem (CID 1011235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).