2-phenylethyl 4-[(2,4-dichlorophenyl)methylcarbamothioylamino]-4-oxobutanoate

C20H20Cl2N2O3S — CID 46762743

IUPAC2-phenylethyl 4-[(2,4-dichlorophenyl)methylcarbamothioylamino]-4-oxobutanoate
SMILESO=C(CCC(=O)OCCc1ccccc1)NC(=S)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H20Cl2N2O3S/c21-16-7-6-15(17(22)12-16)13-23-20(28)24-18(25)8-9-19(26)27-11-10-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2,(H2,23,24,25,28)
InChIKeyQJYNJFLBZSEWAD-UHFFFAOYSA-N
MW439.36 g/mol
LogP4.05
Rot. Bonds8

About 2-phenylethyl 4-[(2,4-dichlorophenyl)methylcarbamothioylamino]-4-oxobutanoate

2-phenylethyl 4-[(2,4-dichlorophenyl)methylcarbamothioylamino]-4-oxobutanoate (PubChem CID 46762743) has the molecular formula C20H20Cl2N2O3S and a molecular weight of 439.36 g/mol. Its IUPAC name is 2-phenylethyl 4-[(2,4-dichlorophenyl)methylcarbamothioylamino]-4-oxobutanoate.

Molecular Properties

Compound Name2-phenylethyl 4-[(2,4-dichlorophenyl)methylcarbamothioylamino]-4-oxobutanoate
PubChem CID46762743
Molecular FormulaC20H20Cl2N2O3S
Molecular Weight439.36 g/mol
Exact Mass438.06
IUPAC Name2-phenylethyl 4-[(2,4-dichlorophenyl)methylcarbamothioylamino]-4-oxobutanoate
SMILESO=C(CCC(=O)OCCc1ccccc1)NC(=S)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H20Cl2N2O3S/c21-16-7-6-15(17(22)12-16)13-23-20(28)24-18(25)8-9-19(26)27-11-10-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2,(H2,23,24,25,28)
InChIKeyQJYNJFLBZSEWAD-UHFFFAOYSA-N
XLogP4.05
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.36
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-phenylethyl 4-[(2,5-dichlorophenyl)carbamothioylamino]-4-oxobutanoate
CID 4947329
2-methoxyethyl 4-[(2-chlorophenyl)methylcarbamothioylamino]-4-oxobutanoate
CID 17194431
3-phenylpropyl 5-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioylamino]-5-oxopentanoate
CID 54785804
3-phenylpropyl 4-oxo-4-(2-phenylethylcarbamothioylamino)butanoate
CID 4934614
2-phenylethyl 4-(hexadecylcarbamothioylamino)-4-oxobutanoate
CID 4947100
N-[(2,4-dichlorophenyl)methylcarbamothioyl]pentanamide
CID 46762734
2-phenylethyl 4-(2,5-dichloroanilino)-4-oxobutanoate
CID 4946830
2-phenylethyl 4-[2-[4-(2,4-dichlorophenoxy)butanoyl]hydrazinyl]-4-oxobutanoate
CID 4946981
2-phenylethyl 4-[(4-chloro-3-nitrophenyl)carbamothioylamino]-4-oxobutanoate
CID 4947175
2-phenylethyl 4-[(2-chloro-4-nitrophenyl)carbamothioylamino]-4-oxobutanoate
CID 4925458
N-[(2,4-dichlorophenyl)methylcarbamothioyl]-2,2-diphenylacetamide
CID 46762705
2-(2,4-dichlorophenoxy)-N-(2-phenylethylcarbamothioyl)acetamide
CID 4659055

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 4-[(2,4-dichlorophenyl)methylcarbamothioylamino]-4-oxobutanoate?
The IUPAC name of 2-phenylethyl 4-[(2,4-dichlorophenyl)methylcarbamothioylamino]-4-oxobutanoate (CID 46762743) is 2-phenylethyl 4-[(2,4-dichlorophenyl)methylcarbamothioylamino]-4-oxobutanoate.
What is the SMILES notation for 2-phenylethyl 4-[(2,4-dichlorophenyl)methylcarbamothioylamino]-4-oxobutanoate?
The canonical SMILES for 2-phenylethyl 4-[(2,4-dichlorophenyl)methylcarbamothioylamino]-4-oxobutanoate is O=C(CCC(=O)OCCc1ccccc1)NC(=S)NCc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-phenylethyl 4-[(2,4-dichlorophenyl)methylcarbamothioylamino]-4-oxobutanoate?
The InChIKey is QJYNJFLBZSEWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N2O3S/c21-16-7-6-15(17(22)12-16)13-23-20(28)24-18(25)8-9-19(26)27-11-10-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2,(H2,23,24,25,28).
What are the key properties of 2-phenylethyl 4-[(2,4-dichlorophenyl)methylcarbamothioylamino]-4-oxobutanoate?
2-phenylethyl 4-[(2,4-dichlorophenyl)methylcarbamothioylamino]-4-oxobutanoate has a molecular weight of 439.36 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 4-[(2,4-dichlorophenyl)methylcarbamothioylamino]-4-oxobutanoate is sourced from PubChem (CID 46762743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).