2-phenylethyl 4-[(2-ethoxyphenyl)carbamothioylamino]-4-oxobutanoate

C21H24N2O4S — CID 4947317

IUPAC2-phenylethyl 4-[(2-ethoxyphenyl)carbamothioylamino]-4-oxobutanoate
SMILESCCOc1ccccc1NC(=S)NC(=O)CCC(=O)OCCc1ccccc1
InChIInChI=1S/C21H24N2O4S/c1-2-26-18-11-7-6-10-17(18)22-21(28)23-19(24)12-13-20(25)27-15-14-16-8-4-3-5-9-16/h3-11H,2,12-15H2,1H3,(H2,22,23,24,28)
InChIKeyVOMGHGUNEWXONX-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.46
Rot. Bonds9

About 2-phenylethyl 4-[(2-ethoxyphenyl)carbamothioylamino]-4-oxobutanoate

2-phenylethyl 4-[(2-ethoxyphenyl)carbamothioylamino]-4-oxobutanoate (PubChem CID 4947317) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is 2-phenylethyl 4-[(2-ethoxyphenyl)carbamothioylamino]-4-oxobutanoate.

Molecular Properties

Compound Name2-phenylethyl 4-[(2-ethoxyphenyl)carbamothioylamino]-4-oxobutanoate
PubChem CID4947317
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name2-phenylethyl 4-[(2-ethoxyphenyl)carbamothioylamino]-4-oxobutanoate
SMILESCCOc1ccccc1NC(=S)NC(=O)CCC(=O)OCCc1ccccc1
InChIInChI=1S/C21H24N2O4S/c1-2-26-18-11-7-6-10-17(18)22-21(28)23-19(24)12-13-20(25)27-15-14-16-8-4-3-5-9-16/h3-11H,2,12-15H2,1H3,(H2,22,23,24,28)
InChIKeyVOMGHGUNEWXONX-UHFFFAOYSA-N
XLogP3.46
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-ethoxyphenyl)carbamothioyl]-4-phenoxybutanamide
CID 19188354
2-methoxyethyl 4-[(2-methoxyphenyl)carbamothioylamino]-4-oxobutanoate
CID 17338862
2-phenylethyl 4-[(2-cyanophenyl)carbamothioylamino]-4-oxobutanoate
CID 4947179
ethyl 4-oxo-4-[(2-prop-2-enoxyphenyl)carbamothioylamino]butanoate
CID 17098272
2-phenylethyl 4-[(2,5-dichlorophenyl)carbamothioylamino]-4-oxobutanoate
CID 4947329
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
N-(2-ethoxyphenyl)-3-phenylpropanamide
CID 849126
2-phenylethyl 4-[(3-acetamido-4-methylphenyl)carbamothioylamino]-4-oxobutanoate
CID 54777357
3-phenylpropyl 4-[(3-chloro-2-methylphenyl)carbamothioylamino]-4-oxobutanoate
CID 4934701
2-phenylethyl 4-(hexadecylcarbamothioylamino)-4-oxobutanoate
CID 4947100
methyl 4-oxo-4-[[4-(2-phenylethoxy)phenyl]carbamothioylamino]butanoate
CID 17067112

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 4-[(2-ethoxyphenyl)carbamothioylamino]-4-oxobutanoate?
The IUPAC name of 2-phenylethyl 4-[(2-ethoxyphenyl)carbamothioylamino]-4-oxobutanoate (CID 4947317) is 2-phenylethyl 4-[(2-ethoxyphenyl)carbamothioylamino]-4-oxobutanoate.
What is the SMILES notation for 2-phenylethyl 4-[(2-ethoxyphenyl)carbamothioylamino]-4-oxobutanoate?
The canonical SMILES for 2-phenylethyl 4-[(2-ethoxyphenyl)carbamothioylamino]-4-oxobutanoate is CCOc1ccccc1NC(=S)NC(=O)CCC(=O)OCCc1ccccc1.
What is the InChIKey of 2-phenylethyl 4-[(2-ethoxyphenyl)carbamothioylamino]-4-oxobutanoate?
The InChIKey is VOMGHGUNEWXONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-2-26-18-11-7-6-10-17(18)22-21(28)23-19(24)12-13-20(25)27-15-14-16-8-4-3-5-9-16/h3-11H,2,12-15H2,1H3,(H2,22,23,24,28).
What are the key properties of 2-phenylethyl 4-[(2-ethoxyphenyl)carbamothioylamino]-4-oxobutanoate?
2-phenylethyl 4-[(2-ethoxyphenyl)carbamothioylamino]-4-oxobutanoate has a molecular weight of 400.50 g/mol, XLogP of 3.46, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 4-[(2-ethoxyphenyl)carbamothioylamino]-4-oxobutanoate is sourced from PubChem (CID 4947317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).