propyl 4-oxo-4-[[2-(1-phenylethylcarbamoyl)phenyl]carbamothioylamino]butanoate

C23H27N3O4S — CID 4935286

IUPACpropyl 4-oxo-4-[[2-(1-phenylethylcarbamoyl)phenyl]carbamothioylamino]butanoate
SMILESCCCOC(=O)CCC(=O)NC(=S)Nc1ccccc1C(=O)NC(C)c1ccccc1
InChIInChI=1S/C23H27N3O4S/c1-3-15-30-21(28)14-13-20(27)26-23(31)25-19-12-8-7-11-18(19)22(29)24-16(2)17-9-5-4-6-10-17/h4-12,16H,3,13-15H2,1-2H3,(H,24,29)(H2,25,26,27,31)
InChIKeyWYZNJIDPGCXIFL-UHFFFAOYSA-N
MW441.55 g/mol
LogP3.72
Rot. Bonds9

About propyl 4-oxo-4-[[2-(1-phenylethylcarbamoyl)phenyl]carbamothioylamino]butanoate

propyl 4-oxo-4-[[2-(1-phenylethylcarbamoyl)phenyl]carbamothioylamino]butanoate (PubChem CID 4935286) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is propyl 4-oxo-4-[[2-(1-phenylethylcarbamoyl)phenyl]carbamothioylamino]butanoate.

Molecular Properties

Compound Namepropyl 4-oxo-4-[[2-(1-phenylethylcarbamoyl)phenyl]carbamothioylamino]butanoate
PubChem CID4935286
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Namepropyl 4-oxo-4-[[2-(1-phenylethylcarbamoyl)phenyl]carbamothioylamino]butanoate
SMILESCCCOC(=O)CCC(=O)NC(=S)Nc1ccccc1C(=O)NC(C)c1ccccc1
InChIInChI=1S/C23H27N3O4S/c1-3-15-30-21(28)14-13-20(27)26-23(31)25-19-12-8-7-11-18(19)22(29)24-16(2)17-9-5-4-6-10-17/h4-12,16H,3,13-15H2,1-2H3,(H,24,29)(H2,25,26,27,31)
InChIKeyWYZNJIDPGCXIFL-UHFFFAOYSA-N
XLogP3.72
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.72
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

2-methoxyethyl 4-oxo-4-[[2-(propan-2-ylcarbamoyl)phenyl]carbamothioylamino]butanoate
CID 17338904
propyl 4-[[2-(benzylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 4933629
2-phenylethyl 4-oxo-4-[2-(1-phenylethylcarbamoyl)anilino]butanoate
CID 4946844
2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-N-(1-phenylethyl)benzamide
CID 4935251
ethyl 4-oxo-4-[[2-(propylcarbamoyl)phenyl]carbamothioylamino]butanoate
CID 4946118
propyl 4-[[2-methyl-3-(propanoylamino)phenyl]carbamothioylamino]-4-oxobutanoate
CID 46760847
methyl 4-[[2-(1-phenylethylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178567
ethyl 4-oxo-4-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioylamino]butanoate
CID 43878014
ethyl 4-[[2-(butylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17149483
2-(hexanoylamino)-N-[(1S)-1-phenylethyl]benzamide
CID 9240215
N-(1-phenylethyl)-2-[(4-propoxybenzoyl)amino]benzamide
CID 4938490
N-(1-phenylethyl)-2-[(2-propan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 17045880

Frequently Asked Questions

What is the IUPAC name of propyl 4-oxo-4-[[2-(1-phenylethylcarbamoyl)phenyl]carbamothioylamino]butanoate?
The IUPAC name of propyl 4-oxo-4-[[2-(1-phenylethylcarbamoyl)phenyl]carbamothioylamino]butanoate (CID 4935286) is propyl 4-oxo-4-[[2-(1-phenylethylcarbamoyl)phenyl]carbamothioylamino]butanoate.
What is the SMILES notation for propyl 4-oxo-4-[[2-(1-phenylethylcarbamoyl)phenyl]carbamothioylamino]butanoate?
The canonical SMILES for propyl 4-oxo-4-[[2-(1-phenylethylcarbamoyl)phenyl]carbamothioylamino]butanoate is CCCOC(=O)CCC(=O)NC(=S)Nc1ccccc1C(=O)NC(C)c1ccccc1.
What is the InChIKey of propyl 4-oxo-4-[[2-(1-phenylethylcarbamoyl)phenyl]carbamothioylamino]butanoate?
The InChIKey is WYZNJIDPGCXIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-3-15-30-21(28)14-13-20(27)26-23(31)25-19-12-8-7-11-18(19)22(29)24-16(2)17-9-5-4-6-10-17/h4-12,16H,3,13-15H2,1-2H3,(H,24,29)(H2,25,26,27,31).
What are the key properties of propyl 4-oxo-4-[[2-(1-phenylethylcarbamoyl)phenyl]carbamothioylamino]butanoate?
propyl 4-oxo-4-[[2-(1-phenylethylcarbamoyl)phenyl]carbamothioylamino]butanoate has a molecular weight of 441.55 g/mol, XLogP of 3.72, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-oxo-4-[[2-(1-phenylethylcarbamoyl)phenyl]carbamothioylamino]butanoate is sourced from PubChem (CID 4935286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).