ethyl 4-oxo-4-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioylamino]butanoate

C22H25N3O4S — CID 43878014

IUPACethyl 4-oxo-4-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioylamino]butanoate
SMILESCCOC(=O)CCC(=O)NC(=S)Nc1cccc(C(=O)NC(C)c2ccccc2)c1
InChIInChI=1S/C22H25N3O4S/c1-3-29-20(27)13-12-19(26)25-22(30)24-18-11-7-10-17(14-18)21(28)23-15(2)16-8-5-4-6-9-16/h4-11,14-15H,3,12-13H2,1-2H3,(H,23,28)(H2,24,25,26,30)
InChIKeyFXUQMYOSWQDIOD-UHFFFAOYSA-N
MW427.53 g/mol
LogP3.33
Rot. Bonds8

About ethyl 4-oxo-4-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioylamino]butanoate

ethyl 4-oxo-4-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioylamino]butanoate (PubChem CID 43878014) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is ethyl 4-oxo-4-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioylamino]butanoate.

Molecular Properties

Compound Nameethyl 4-oxo-4-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioylamino]butanoate
PubChem CID43878014
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Nameethyl 4-oxo-4-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioylamino]butanoate
SMILESCCOC(=O)CCC(=O)NC(=S)Nc1cccc(C(=O)NC(C)c2ccccc2)c1
InChIInChI=1S/C22H25N3O4S/c1-3-29-20(27)13-12-19(26)25-22(30)24-18-11-7-10-17(14-18)21(28)23-15(2)16-8-5-4-6-9-16/h4-11,14-15H,3,12-13H2,1-2H3,(H,23,28)(H2,24,25,26,30)
InChIKeyFXUQMYOSWQDIOD-UHFFFAOYSA-N
XLogP3.33
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1-phenylethyl)-3-(tetradecanoylcarbamothioylamino)benzamide
CID 54791327
3-(heptanoylcarbamothioylamino)-N-(1-phenylethyl)benzamide
CID 54789376
2-methoxyethyl 4-oxo-4-[3-(1-phenylethylcarbamoyl)anilino]butanoate
CID 43877852
2-phenylethyl 4-oxo-4-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioylamino]butanoate
CID 17197716
3-(2-methylpropanoylcarbamothioylamino)-N-(1-phenylethyl)benzamide
CID 43878011
propyl 4-[[3-(methylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17233246
2-methyl-N-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 43877997
N-(1-phenylethyl)-3-(propanoylamino)benzamide
CID 17309569
3-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-N-(1-phenylethyl)benzamide
CID 43877987
4-oxo-4-[3-(1-phenylethylcarbamoyl)anilino]butanoic acid
CID 43877722
3-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide
CID 43878045
ethyl 4-[[3-(dipropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 26162617

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-4-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioylamino]butanoate?
The IUPAC name of ethyl 4-oxo-4-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioylamino]butanoate (CID 43878014) is ethyl 4-oxo-4-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioylamino]butanoate.
What is the SMILES notation for ethyl 4-oxo-4-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioylamino]butanoate?
The canonical SMILES for ethyl 4-oxo-4-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioylamino]butanoate is CCOC(=O)CCC(=O)NC(=S)Nc1cccc(C(=O)NC(C)c2ccccc2)c1.
What is the InChIKey of ethyl 4-oxo-4-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioylamino]butanoate?
The InChIKey is FXUQMYOSWQDIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-3-29-20(27)13-12-19(26)25-22(30)24-18-11-7-10-17(14-18)21(28)23-15(2)16-8-5-4-6-9-16/h4-11,14-15H,3,12-13H2,1-2H3,(H,23,28)(H2,24,25,26,30).
What are the key properties of ethyl 4-oxo-4-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioylamino]butanoate?
ethyl 4-oxo-4-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioylamino]butanoate has a molecular weight of 427.53 g/mol, XLogP of 3.33, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-4-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioylamino]butanoate is sourced from PubChem (CID 43878014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).