3-phenylpropyl 4-oxo-4-(2-phenylethylcarbamothioylamino)butanoate

C22H26N2O3S — CID 4934614

IUPAC3-phenylpropyl 4-oxo-4-(2-phenylethylcarbamothioylamino)butanoate
SMILESO=C(CCC(=O)OCCCc1ccccc1)NC(=S)NCCc1ccccc1
InChIInChI=1S/C22H26N2O3S/c25-20(24-22(28)23-16-15-19-10-5-2-6-11-19)13-14-21(26)27-17-7-12-18-8-3-1-4-9-18/h1-6,8-11H,7,12-17H2,(H2,23,24,25,28)
InChIKeyZGASJFNJAZFVMF-UHFFFAOYSA-N
MW398.53 g/mol
LogP3.18
Rot. Bonds10

About 3-phenylpropyl 4-oxo-4-(2-phenylethylcarbamothioylamino)butanoate

3-phenylpropyl 4-oxo-4-(2-phenylethylcarbamothioylamino)butanoate (PubChem CID 4934614) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is 3-phenylpropyl 4-oxo-4-(2-phenylethylcarbamothioylamino)butanoate.

Molecular Properties

Compound Name3-phenylpropyl 4-oxo-4-(2-phenylethylcarbamothioylamino)butanoate
PubChem CID4934614
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name3-phenylpropyl 4-oxo-4-(2-phenylethylcarbamothioylamino)butanoate
SMILESO=C(CCC(=O)OCCCc1ccccc1)NC(=S)NCCc1ccccc1
InChIInChI=1S/C22H26N2O3S/c25-20(24-22(28)23-16-15-19-10-5-2-6-11-19)13-14-21(26)27-17-7-12-18-8-3-1-4-9-18/h1-6,8-11H,7,12-17H2,(H2,23,24,25,28)
InChIKeyZGASJFNJAZFVMF-UHFFFAOYSA-N
XLogP3.18
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.18
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 4-oxo-4-(2-phenylethylamino)butanoate
CID 4934229
2-phenylethyl 4-(hexadecylcarbamothioylamino)-4-oxobutanoate
CID 4947100
3-phenylpropyl 4-oxo-4-[3-[[4-oxo-4-(3-phenylpropoxy)butanoyl]amino]propylamino]butanoate
CID 4935321
3-phenylpropyl 4-oxo-4-[6-[[4-oxo-4-(3-phenylpropoxy)butanoyl]amino]hexylamino]butanoate
CID 4935320
3-phenylpropyl 4-oxo-4-[[4-(propanoylamino)phenyl]carbamothioylamino]butanoate
CID 17205212
3-phenylpropyl 4-[(2,5-dimethylphenyl)carbamothioylamino]-4-oxobutanoate
CID 4934695
3-phenylpropyl 4-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17218457
3-phenylpropyl 4-[[4-(3-methoxypropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17205323
N-(2-phenylethylcarbamothioyl)butanamide
CID 5209312
3-phenylpropyl 4-[[3-(butanoylamino)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17187712
3-phenylpropyl 4-[(3-chloro-2-methylphenyl)carbamothioylamino]-4-oxobutanoate
CID 4934701
N-(2-phenylethylcarbamothioyl)heptanamide
CID 54789032

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 4-oxo-4-(2-phenylethylcarbamothioylamino)butanoate?
The IUPAC name of 3-phenylpropyl 4-oxo-4-(2-phenylethylcarbamothioylamino)butanoate (CID 4934614) is 3-phenylpropyl 4-oxo-4-(2-phenylethylcarbamothioylamino)butanoate.
What is the SMILES notation for 3-phenylpropyl 4-oxo-4-(2-phenylethylcarbamothioylamino)butanoate?
The canonical SMILES for 3-phenylpropyl 4-oxo-4-(2-phenylethylcarbamothioylamino)butanoate is O=C(CCC(=O)OCCCc1ccccc1)NC(=S)NCCc1ccccc1.
What is the InChIKey of 3-phenylpropyl 4-oxo-4-(2-phenylethylcarbamothioylamino)butanoate?
The InChIKey is ZGASJFNJAZFVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S/c25-20(24-22(28)23-16-15-19-10-5-2-6-11-19)13-14-21(26)27-17-7-12-18-8-3-1-4-9-18/h1-6,8-11H,7,12-17H2,(H2,23,24,25,28).
What are the key properties of 3-phenylpropyl 4-oxo-4-(2-phenylethylcarbamothioylamino)butanoate?
3-phenylpropyl 4-oxo-4-(2-phenylethylcarbamothioylamino)butanoate has a molecular weight of 398.53 g/mol, XLogP of 3.18, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 4-oxo-4-(2-phenylethylcarbamothioylamino)butanoate is sourced from PubChem (CID 4934614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).