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

C16H22N2O4S — CID 17338781

IUPAC2-methoxyethyl 4-[(3,4-dimethylphenyl)carbamothioylamino]-4-oxobutanoate
SMILESCOCCOC(=O)CCC(=O)NC(=S)Nc1ccc(C)c(C)c1
InChIInChI=1S/C16H22N2O4S/c1-11-4-5-13(10-12(11)2)17-16(23)18-14(19)6-7-15(20)22-9-8-21-3/h4-5,10H,6-9H2,1-3H3,(H2,17,18,19,23)
InChIKeyNDGAYPHRRNMNAA-UHFFFAOYSA-N
MW338.43 g/mol
LogP2.09
Rot. Bonds7

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

2-methoxyethyl 4-[(3,4-dimethylphenyl)carbamothioylamino]-4-oxobutanoate (PubChem CID 17338781) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is 2-methoxyethyl 4-[(3,4-dimethylphenyl)carbamothioylamino]-4-oxobutanoate.

Molecular Properties

Compound Name2-methoxyethyl 4-[(3,4-dimethylphenyl)carbamothioylamino]-4-oxobutanoate
PubChem CID17338781
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Name2-methoxyethyl 4-[(3,4-dimethylphenyl)carbamothioylamino]-4-oxobutanoate
SMILESCOCCOC(=O)CCC(=O)NC(=S)Nc1ccc(C)c(C)c1
InChIInChI=1S/C16H22N2O4S/c1-11-4-5-13(10-12(11)2)17-16(23)18-14(19)6-7-15(20)22-9-8-21-3/h4-5,10H,6-9H2,1-3H3,(H2,17,18,19,23)
InChIKeyNDGAYPHRRNMNAA-UHFFFAOYSA-N
XLogP2.09
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 52.09
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-[[[4-(3,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioylamino]-4-oxobutanoate
CID 4947565
2-phenylethyl 4-[(3-acetamido-4-methylphenyl)carbamothioylamino]-4-oxobutanoate
CID 54777357
2-methoxyethyl 4-[[4-(ethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17234537
N-[(3,4-dimethylphenyl)carbamothioyl]-4-(4-methylphenoxy)butanamide
CID 19188536
2-methoxyethyl 4-[(3-cyanophenyl)carbamothioylamino]-4-oxobutanoate
CID 17338801
2-methoxyethyl 4-[(4-chloro-3-nitrophenyl)carbamothioylamino]-4-oxobutanoate
CID 17338793
2-methoxyethyl 4-oxo-4-[(3-prop-2-enoxyphenyl)carbamothioylamino]butanoate
CID 17086874
methyl 4-[(3-acetamido-4-methylphenyl)carbamothioylamino]-4-oxobutanoate
CID 54777427
2-methoxyethyl 4-oxo-4-[[4-(2-phenylethoxy)phenyl]carbamothioylamino]butanoate
CID 17067153
2-methoxyethyl 4-[4-[(3,4-dimethylphenyl)sulfamoyl]anilino]-4-oxobutanoate
CID 17339028
2-methoxyethyl 4-[(2-methoxyphenyl)carbamothioylamino]-4-oxobutanoate
CID 17338862
2-methoxyethyl 4-[(2-bromo-4-methylphenyl)carbamothioylamino]-4-oxobutanoate
CID 54784712

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-[(3,4-dimethylphenyl)carbamothioylamino]-4-oxobutanoate?
The IUPAC name of 2-methoxyethyl 4-[(3,4-dimethylphenyl)carbamothioylamino]-4-oxobutanoate (CID 17338781) is 2-methoxyethyl 4-[(3,4-dimethylphenyl)carbamothioylamino]-4-oxobutanoate.
What is the SMILES notation for 2-methoxyethyl 4-[(3,4-dimethylphenyl)carbamothioylamino]-4-oxobutanoate?
The canonical SMILES for 2-methoxyethyl 4-[(3,4-dimethylphenyl)carbamothioylamino]-4-oxobutanoate is COCCOC(=O)CCC(=O)NC(=S)Nc1ccc(C)c(C)c1.
What is the InChIKey of 2-methoxyethyl 4-[(3,4-dimethylphenyl)carbamothioylamino]-4-oxobutanoate?
The InChIKey is NDGAYPHRRNMNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-11-4-5-13(10-12(11)2)17-16(23)18-14(19)6-7-15(20)22-9-8-21-3/h4-5,10H,6-9H2,1-3H3,(H2,17,18,19,23).
What are the key properties of 2-methoxyethyl 4-[(3,4-dimethylphenyl)carbamothioylamino]-4-oxobutanoate?
2-methoxyethyl 4-[(3,4-dimethylphenyl)carbamothioylamino]-4-oxobutanoate has a molecular weight of 338.43 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 4-[(3,4-dimethylphenyl)carbamothioylamino]-4-oxobutanoate is sourced from PubChem (CID 17338781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).