ethyl 4-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzoate

C21H24N2O5S — CID 17112872

IUPACethyl 4-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzoate
SMILESCCOCCOc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)OCC)cc2)cc1
InChIInChI=1S/C21H24N2O5S/c1-3-26-13-14-28-18-11-7-15(8-12-18)19(24)23-21(29)22-17-9-5-16(6-10-17)20(25)27-4-2/h5-12H,3-4,13-14H2,1-2H3,(H2,22,23,24,29)
InChIKeyYQGFZJZFGNBZOF-UHFFFAOYSA-N
MW416.50 g/mol
LogP3.41
Rot. Bonds9

About ethyl 4-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzoate

ethyl 4-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzoate (PubChem CID 17112872) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is ethyl 4-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzoate
PubChem CID17112872
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Nameethyl 4-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzoate
SMILESCCOCCOc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)OCC)cc2)cc1
InChIInChI=1S/C21H24N2O5S/c1-3-26-13-14-28-18-11-7-15(8-12-18)19(24)23-21(29)22-17-9-5-16(6-10-17)20(25)27-4-2/h5-12H,3-4,13-14H2,1-2H3,(H2,22,23,24,29)
InChIKeyYQGFZJZFGNBZOF-UHFFFAOYSA-N
XLogP3.41
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzoate
CID 17353721
N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17130787
ethyl 4-[(4-heptoxybenzoyl)carbamothioylamino]benzoate
CID 4950878
4-(2-ethoxyethoxy)-N-(phenylcarbamothioyl)benzamide
CID 17112844
N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-4-heptoxybenzamide
CID 17130764
methyl 4-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzoate
CID 17353758
4-(2-ethoxyethoxy)-N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide
CID 17194332
4-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N,N-dipropylbenzamide
CID 17196571
N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]-4-methylbenzamide
CID 17340536
4-(2-ethoxyethoxy)-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 17112903
4-(2-ethoxyethoxy)-N-[4-[[4-(2-ethoxyethoxy)benzoyl]amino]phenyl]benzamide
CID 17113406
N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-4-(2-ethoxyethoxy)benzamide
CID 17112963

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzoate?
The IUPAC name of ethyl 4-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzoate (CID 17112872) is ethyl 4-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzoate.
What is the SMILES notation for ethyl 4-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzoate?
The canonical SMILES for ethyl 4-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzoate is CCOCCOc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)OCC)cc2)cc1.
What is the InChIKey of ethyl 4-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzoate?
The InChIKey is YQGFZJZFGNBZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-3-26-13-14-28-18-11-7-15(8-12-18)19(24)23-21(29)22-17-9-5-16(6-10-17)20(25)27-4-2/h5-12H,3-4,13-14H2,1-2H3,(H2,22,23,24,29).
What are the key properties of ethyl 4-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzoate?
ethyl 4-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzoate has a molecular weight of 416.50 g/mol, XLogP of 3.41, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzoate is sourced from PubChem (CID 17112872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).