3-phenylpropyl 4-[(2,5-dimethylphenyl)carbamothioylamino]-4-oxobutanoate

C22H26N2O3S — CID 4934695

IUPAC3-phenylpropyl 4-[(2,5-dimethylphenyl)carbamothioylamino]-4-oxobutanoate
SMILESCc1ccc(C)c(NC(=S)NC(=O)CCC(=O)OCCCc2ccccc2)c1
InChIInChI=1S/C22H26N2O3S/c1-16-10-11-17(2)19(15-16)23-22(28)24-20(25)12-13-21(26)27-14-6-9-18-7-4-3-5-8-18/h3-5,7-8,10-11,15H,6,9,12-14H2,1-2H3,(H2,23,24,25,28)
InChIKeyWNFILQCIZQLIHG-UHFFFAOYSA-N
MW398.53 g/mol
LogP4.07
Rot. Bonds8

About 3-phenylpropyl 4-[(2,5-dimethylphenyl)carbamothioylamino]-4-oxobutanoate

3-phenylpropyl 4-[(2,5-dimethylphenyl)carbamothioylamino]-4-oxobutanoate (PubChem CID 4934695) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is 3-phenylpropyl 4-[(2,5-dimethylphenyl)carbamothioylamino]-4-oxobutanoate.

Molecular Properties

Compound Name3-phenylpropyl 4-[(2,5-dimethylphenyl)carbamothioylamino]-4-oxobutanoate
PubChem CID4934695
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name3-phenylpropyl 4-[(2,5-dimethylphenyl)carbamothioylamino]-4-oxobutanoate
SMILESCc1ccc(C)c(NC(=S)NC(=O)CCC(=O)OCCCc2ccccc2)c1
InChIInChI=1S/C22H26N2O3S/c1-16-10-11-17(2)19(15-16)23-22(28)24-20(25)12-13-21(26)27-14-6-9-18-7-4-3-5-8-18/h3-5,7-8,10-11,15H,6,9,12-14H2,1-2H3,(H2,23,24,25,28)
InChIKeyWNFILQCIZQLIHG-UHFFFAOYSA-N
XLogP4.07
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-phenylpropyl 5-[[4-methyl-3-(propanoylamino)phenyl]carbamothioylamino]-5-oxopentanoate
CID 46761463
3-phenylpropyl 4-[(3-chloro-2-methylphenyl)carbamothioylamino]-4-oxobutanoate
CID 4934701
2-phenylethyl 4-[(3-acetamido-4-methylphenyl)carbamothioylamino]-4-oxobutanoate
CID 54777357
3-phenylpropyl 5-[(4-methylphenyl)carbamothioylamino]-5-oxopentanoate
CID 4923283
3-phenylpropyl 4-oxo-4-(2-phenylethylcarbamothioylamino)butanoate
CID 4934614
3-phenylpropyl 4-oxo-4-[[4-(propanoylamino)phenyl]carbamothioylamino]butanoate
CID 17205212
3-phenylpropyl 4-(3,5-dimethylanilino)-4-oxobutanoate
CID 4934286
3-phenylpropyl 4-[[3-(butanoylamino)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17187712
2-methoxyethyl 4-(2,5-dimethylanilino)-4-oxobutanoate
CID 17339054
3-phenylpropyl 5-(naphthalen-1-ylcarbamothioylamino)-5-oxopentanoate
CID 4923161
3-phenylpropyl 5-oxo-5-[(2-propan-2-ylphenyl)carbamothioylamino]pentanoate
CID 17094047
3-phenylpropyl 4-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17218457

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 4-[(2,5-dimethylphenyl)carbamothioylamino]-4-oxobutanoate?
The IUPAC name of 3-phenylpropyl 4-[(2,5-dimethylphenyl)carbamothioylamino]-4-oxobutanoate (CID 4934695) is 3-phenylpropyl 4-[(2,5-dimethylphenyl)carbamothioylamino]-4-oxobutanoate.
What is the SMILES notation for 3-phenylpropyl 4-[(2,5-dimethylphenyl)carbamothioylamino]-4-oxobutanoate?
The canonical SMILES for 3-phenylpropyl 4-[(2,5-dimethylphenyl)carbamothioylamino]-4-oxobutanoate is Cc1ccc(C)c(NC(=S)NC(=O)CCC(=O)OCCCc2ccccc2)c1.
What is the InChIKey of 3-phenylpropyl 4-[(2,5-dimethylphenyl)carbamothioylamino]-4-oxobutanoate?
The InChIKey is WNFILQCIZQLIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-16-10-11-17(2)19(15-16)23-22(28)24-20(25)12-13-21(26)27-14-6-9-18-7-4-3-5-8-18/h3-5,7-8,10-11,15H,6,9,12-14H2,1-2H3,(H2,23,24,25,28).
What are the key properties of 3-phenylpropyl 4-[(2,5-dimethylphenyl)carbamothioylamino]-4-oxobutanoate?
3-phenylpropyl 4-[(2,5-dimethylphenyl)carbamothioylamino]-4-oxobutanoate has a molecular weight of 398.53 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 4-[(2,5-dimethylphenyl)carbamothioylamino]-4-oxobutanoate is sourced from PubChem (CID 4934695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).