2-methoxyethyl 4-[(2-bromo-4-methylphenyl)carbamothioylamino]-4-oxobutanoate

C15H19BrN2O4S — CID 54784712

IUPAC2-methoxyethyl 4-[(2-bromo-4-methylphenyl)carbamothioylamino]-4-oxobutanoate
SMILESCOCCOC(=O)CCC(=O)NC(=S)Nc1ccc(C)cc1Br
InChIInChI=1S/C15H19BrN2O4S/c1-10-3-4-12(11(16)9-10)17-15(23)18-13(19)5-6-14(20)22-8-7-21-2/h3-4,9H,5-8H2,1-2H3,(H2,17,18,19,23)
InChIKeyWKYTWVCUPOCGAF-UHFFFAOYSA-N
MW403.30 g/mol
LogP2.54
Rot. Bonds7

About 2-methoxyethyl 4-[(2-bromo-4-methylphenyl)carbamothioylamino]-4-oxobutanoate

2-methoxyethyl 4-[(2-bromo-4-methylphenyl)carbamothioylamino]-4-oxobutanoate (PubChem CID 54784712) has the molecular formula C15H19BrN2O4S and a molecular weight of 403.30 g/mol. Its IUPAC name is 2-methoxyethyl 4-[(2-bromo-4-methylphenyl)carbamothioylamino]-4-oxobutanoate.

Molecular Properties

Compound Name2-methoxyethyl 4-[(2-bromo-4-methylphenyl)carbamothioylamino]-4-oxobutanoate
PubChem CID54784712
Molecular FormulaC15H19BrN2O4S
Molecular Weight403.30 g/mol
Exact Mass402.02
IUPAC Name2-methoxyethyl 4-[(2-bromo-4-methylphenyl)carbamothioylamino]-4-oxobutanoate
SMILESCOCCOC(=O)CCC(=O)NC(=S)Nc1ccc(C)cc1Br
InChIInChI=1S/C15H19BrN2O4S/c1-10-3-4-12(11(16)9-10)17-15(23)18-13(19)5-6-14(20)22-8-7-21-2/h3-4,9H,5-8H2,1-2H3,(H2,17,18,19,23)
InChIKeyWKYTWVCUPOCGAF-UHFFFAOYSA-N
XLogP2.54
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.30
LogP ≤ 52.54
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

N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-(4-methylphenoxy)butanamide
CID 19188606
N-[(2-bromo-4-methylphenyl)carbamothioyl]hexanamide
CID 54784813
ethyl 4-[(2-bromo-4-nitrophenyl)carbamothioylamino]-4-oxobutanoate
CID 4945842
2-methoxyethyl 4-[(3,4-dimethylphenyl)carbamothioylamino]-4-oxobutanoate
CID 17338781
2-methoxyethyl 4-[(2-methoxyphenyl)carbamothioylamino]-4-oxobutanoate
CID 17338862
3-phenylpropyl 4-[(2,5-dimethylphenyl)carbamothioylamino]-4-oxobutanoate
CID 4934695
2-methoxyethyl 4-(2,5-dimethylanilino)-4-oxobutanoate
CID 17339054
N,N'-bis(2-bromo-4-methylphenyl)butanediamide
CID 1039655
N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-(2,5-dimethylphenoxy)acetamide
CID 1188241
N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 19167845
propyl 4-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate
CID 4933738
N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-cyclopentylacetamide
CID 54786588

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-[(2-bromo-4-methylphenyl)carbamothioylamino]-4-oxobutanoate?
The IUPAC name of 2-methoxyethyl 4-[(2-bromo-4-methylphenyl)carbamothioylamino]-4-oxobutanoate (CID 54784712) is 2-methoxyethyl 4-[(2-bromo-4-methylphenyl)carbamothioylamino]-4-oxobutanoate.
What is the SMILES notation for 2-methoxyethyl 4-[(2-bromo-4-methylphenyl)carbamothioylamino]-4-oxobutanoate?
The canonical SMILES for 2-methoxyethyl 4-[(2-bromo-4-methylphenyl)carbamothioylamino]-4-oxobutanoate is COCCOC(=O)CCC(=O)NC(=S)Nc1ccc(C)cc1Br.
What is the InChIKey of 2-methoxyethyl 4-[(2-bromo-4-methylphenyl)carbamothioylamino]-4-oxobutanoate?
The InChIKey is WKYTWVCUPOCGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O4S/c1-10-3-4-12(11(16)9-10)17-15(23)18-13(19)5-6-14(20)22-8-7-21-2/h3-4,9H,5-8H2,1-2H3,(H2,17,18,19,23).
What are the key properties of 2-methoxyethyl 4-[(2-bromo-4-methylphenyl)carbamothioylamino]-4-oxobutanoate?
2-methoxyethyl 4-[(2-bromo-4-methylphenyl)carbamothioylamino]-4-oxobutanoate has a molecular weight of 403.30 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 4-[(2-bromo-4-methylphenyl)carbamothioylamino]-4-oxobutanoate is sourced from PubChem (CID 54784712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).