2-phenylethyl 4-[(3-acetamido-4-methylphenyl)carbamothioylamino]-4-oxobutanoate

C22H25N3O4S — CID 54777357

IUPAC2-phenylethyl 4-[(3-acetamido-4-methylphenyl)carbamothioylamino]-4-oxobutanoate
SMILESCC(=O)Nc1cc(NC(=S)NC(=O)CCC(=O)OCCc2ccccc2)ccc1C
InChIInChI=1S/C22H25N3O4S/c1-15-8-9-18(14-19(15)23-16(2)26)24-22(30)25-20(27)10-11-21(28)29-13-12-17-6-4-3-5-7-17/h3-9,14H,10-13H2,1-2H3,(H,23,26)(H2,24,25,27,30)
InChIKeyNYXQFKURWQCWEH-UHFFFAOYSA-N
MW427.53 g/mol
LogP3.33
Rot. Bonds8

About 2-phenylethyl 4-[(3-acetamido-4-methylphenyl)carbamothioylamino]-4-oxobutanoate

2-phenylethyl 4-[(3-acetamido-4-methylphenyl)carbamothioylamino]-4-oxobutanoate (PubChem CID 54777357) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is 2-phenylethyl 4-[(3-acetamido-4-methylphenyl)carbamothioylamino]-4-oxobutanoate.

Molecular Properties

Compound Name2-phenylethyl 4-[(3-acetamido-4-methylphenyl)carbamothioylamino]-4-oxobutanoate
PubChem CID54777357
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Name2-phenylethyl 4-[(3-acetamido-4-methylphenyl)carbamothioylamino]-4-oxobutanoate
SMILESCC(=O)Nc1cc(NC(=S)NC(=O)CCC(=O)OCCc2ccccc2)ccc1C
InChIInChI=1S/C22H25N3O4S/c1-15-8-9-18(14-19(15)23-16(2)26)24-22(30)25-20(27)10-11-21(28)29-13-12-17-6-4-3-5-7-17/h3-9,14H,10-13H2,1-2H3,(H,23,26)(H2,24,25,27,30)
InChIKeyNYXQFKURWQCWEH-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'}

Analyze 2-phenylethyl 4-[(3-acetamido-4-methylphenyl)carbamothioylamino]-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[(3-acetamido-4-methylphenyl)carbamothioylamino]-4-oxobutanoate
CID 54777427
3-phenylpropyl 5-[[4-methyl-3-(propanoylamino)phenyl]carbamothioylamino]-5-oxopentanoate
CID 46761463
2-phenylethyl 4-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioylamino]-4-oxobutanoate
CID 4947565
3-phenylpropyl 4-[(2,5-dimethylphenyl)carbamothioylamino]-4-oxobutanoate
CID 4934695
2-phenylethyl 4-[[4-[(3-methylbenzoyl)amino]phenyl]carbamothioylamino]-4-oxobutanoate
CID 17252546
2-methoxyethyl 4-[(3,4-dimethylphenyl)carbamothioylamino]-4-oxobutanoate
CID 17338781
2-methoxyethyl 4-oxo-4-[[4-(2-phenylethoxy)phenyl]carbamothioylamino]butanoate
CID 17067153
2-phenylethyl 4-oxo-4-[[3-(3-phenylpropoxy)phenyl]carbamothioylamino]butanoate
CID 17133389
2-phenylethyl 4-oxo-4-[(4-sulfamoylphenyl)carbamothioylamino]butanoate
CID 4947177
2-phenylethyl 4-oxo-4-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioylamino]butanoate
CID 17197716
2-phenylethyl 4-[(4-chloro-3-nitrophenyl)carbamothioylamino]-4-oxobutanoate
CID 4947175
methyl 4-oxo-4-[[4-(2-phenylethoxy)phenyl]carbamothioylamino]butanoate
CID 17067112

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 4-[(3-acetamido-4-methylphenyl)carbamothioylamino]-4-oxobutanoate?
The IUPAC name of 2-phenylethyl 4-[(3-acetamido-4-methylphenyl)carbamothioylamino]-4-oxobutanoate (CID 54777357) is 2-phenylethyl 4-[(3-acetamido-4-methylphenyl)carbamothioylamino]-4-oxobutanoate.
What is the SMILES notation for 2-phenylethyl 4-[(3-acetamido-4-methylphenyl)carbamothioylamino]-4-oxobutanoate?
The canonical SMILES for 2-phenylethyl 4-[(3-acetamido-4-methylphenyl)carbamothioylamino]-4-oxobutanoate is CC(=O)Nc1cc(NC(=S)NC(=O)CCC(=O)OCCc2ccccc2)ccc1C.
What is the InChIKey of 2-phenylethyl 4-[(3-acetamido-4-methylphenyl)carbamothioylamino]-4-oxobutanoate?
The InChIKey is NYXQFKURWQCWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-15-8-9-18(14-19(15)23-16(2)26)24-22(30)25-20(27)10-11-21(28)29-13-12-17-6-4-3-5-7-17/h3-9,14H,10-13H2,1-2H3,(H,23,26)(H2,24,25,27,30).
What are the key properties of 2-phenylethyl 4-[(3-acetamido-4-methylphenyl)carbamothioylamino]-4-oxobutanoate?
2-phenylethyl 4-[(3-acetamido-4-methylphenyl)carbamothioylamino]-4-oxobutanoate 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 2-phenylethyl 4-[(3-acetamido-4-methylphenyl)carbamothioylamino]-4-oxobutanoate is sourced from PubChem (CID 54777357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).