2-methoxyethyl 4-[(2-chlorophenyl)methylcarbamothioylamino]-4-oxobutanoate

C15H19ClN2O4S — CID 17194431

IUPAC2-methoxyethyl 4-[(2-chlorophenyl)methylcarbamothioylamino]-4-oxobutanoate
SMILESCOCCOC(=O)CCC(=O)NC(=S)NCc1ccccc1Cl
InChIInChI=1S/C15H19ClN2O4S/c1-21-8-9-22-14(20)7-6-13(19)18-15(23)17-10-11-4-2-3-5-12(11)16/h2-5H,6-10H2,1H3,(H2,17,18,19,23)
InChIKeyCXPZGCYCJZIYKX-UHFFFAOYSA-N
MW358.85 g/mol
LogP1.80
Rot. Bonds8

About 2-methoxyethyl 4-[(2-chlorophenyl)methylcarbamothioylamino]-4-oxobutanoate

2-methoxyethyl 4-[(2-chlorophenyl)methylcarbamothioylamino]-4-oxobutanoate (PubChem CID 17194431) has the molecular formula C15H19ClN2O4S and a molecular weight of 358.85 g/mol. Its IUPAC name is 2-methoxyethyl 4-[(2-chlorophenyl)methylcarbamothioylamino]-4-oxobutanoate.

Molecular Properties

Compound Name2-methoxyethyl 4-[(2-chlorophenyl)methylcarbamothioylamino]-4-oxobutanoate
PubChem CID17194431
Molecular FormulaC15H19ClN2O4S
Molecular Weight358.85 g/mol
Exact Mass358.08
IUPAC Name2-methoxyethyl 4-[(2-chlorophenyl)methylcarbamothioylamino]-4-oxobutanoate
SMILESCOCCOC(=O)CCC(=O)NC(=S)NCc1ccccc1Cl
InChIInChI=1S/C15H19ClN2O4S/c1-21-8-9-22-14(20)7-6-13(19)18-15(23)17-10-11-4-2-3-5-12(11)16/h2-5H,6-10H2,1H3,(H2,17,18,19,23)
InChIKeyCXPZGCYCJZIYKX-UHFFFAOYSA-N
XLogP1.80
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.85
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-phenylethyl 4-[(2,4-dichlorophenyl)methylcarbamothioylamino]-4-oxobutanoate
CID 46762743
2-methoxyethyl 4-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioylamino]-4-oxobutanoate
CID 43888113
2-methoxyethyl 4-[(2-methoxyphenyl)carbamothioylamino]-4-oxobutanoate
CID 17338862
3-phenylpropyl 5-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioylamino]-5-oxopentanoate
CID 54785804
N'-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)oxamide
CID 44996627
methyl 3-[(2-chlorophenyl)methylcarbamothioylcarbamoyl]benzoate
CID 17194463
3-phenylpropyl 4-oxo-4-(2-phenylethylcarbamothioylamino)butanoate
CID 4934614
3-(2-chlorophenyl)-N-(methylcarbamothioyl)propanamide
CID 17179387
2-methoxyethyl 4-oxo-4-[[2-(propan-2-ylcarbamoyl)phenyl]carbamothioylamino]butanoate
CID 17338904
3-phenylpropyl 4-[(3-chloro-2-methylphenyl)carbamothioylamino]-4-oxobutanoate
CID 4934701
1-[(2-chlorophenyl)methyl]-3-(1-methoxypropan-2-yl)thiourea
CID 115570468
2-methoxyethyl 4-[[4-(ethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17234537

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-[(2-chlorophenyl)methylcarbamothioylamino]-4-oxobutanoate?
The IUPAC name of 2-methoxyethyl 4-[(2-chlorophenyl)methylcarbamothioylamino]-4-oxobutanoate (CID 17194431) is 2-methoxyethyl 4-[(2-chlorophenyl)methylcarbamothioylamino]-4-oxobutanoate.
What is the SMILES notation for 2-methoxyethyl 4-[(2-chlorophenyl)methylcarbamothioylamino]-4-oxobutanoate?
The canonical SMILES for 2-methoxyethyl 4-[(2-chlorophenyl)methylcarbamothioylamino]-4-oxobutanoate is COCCOC(=O)CCC(=O)NC(=S)NCc1ccccc1Cl.
What is the InChIKey of 2-methoxyethyl 4-[(2-chlorophenyl)methylcarbamothioylamino]-4-oxobutanoate?
The InChIKey is CXPZGCYCJZIYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O4S/c1-21-8-9-22-14(20)7-6-13(19)18-15(23)17-10-11-4-2-3-5-12(11)16/h2-5H,6-10H2,1H3,(H2,17,18,19,23).
What are the key properties of 2-methoxyethyl 4-[(2-chlorophenyl)methylcarbamothioylamino]-4-oxobutanoate?
2-methoxyethyl 4-[(2-chlorophenyl)methylcarbamothioylamino]-4-oxobutanoate has a molecular weight of 358.85 g/mol, XLogP of 1.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 4-[(2-chlorophenyl)methylcarbamothioylamino]-4-oxobutanoate is sourced from PubChem (CID 17194431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).