ethyl 4-[(2-bromo-4-nitrophenyl)carbamothioylamino]-4-oxobutanoate

C13H14BrN3O5S — CID 4945842

IUPACethyl 4-[(2-bromo-4-nitrophenyl)carbamothioylamino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NC(=S)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C13H14BrN3O5S/c1-2-22-12(19)6-5-11(18)16-13(23)15-10-4-3-8(17(20)21)7-9(10)14/h3-4,7H,2,5-6H2,1H3,(H2,15,16,18,23)
InChIKeyOKNRPHKDKWHZAT-UHFFFAOYSA-N
MW404.24 g/mol
LogP2.51
Rot. Bonds6

About ethyl 4-[(2-bromo-4-nitrophenyl)carbamothioylamino]-4-oxobutanoate

ethyl 4-[(2-bromo-4-nitrophenyl)carbamothioylamino]-4-oxobutanoate (PubChem CID 4945842) has the molecular formula C13H14BrN3O5S and a molecular weight of 404.24 g/mol. Its IUPAC name is ethyl 4-[(2-bromo-4-nitrophenyl)carbamothioylamino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[(2-bromo-4-nitrophenyl)carbamothioylamino]-4-oxobutanoate
PubChem CID4945842
Molecular FormulaC13H14BrN3O5S
Molecular Weight404.24 g/mol
Exact Mass402.98
IUPAC Nameethyl 4-[(2-bromo-4-nitrophenyl)carbamothioylamino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NC(=S)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C13H14BrN3O5S/c1-2-22-12(19)6-5-11(18)16-13(23)15-10-4-3-8(17(20)21)7-9(10)14/h3-4,7H,2,5-6H2,1H3,(H2,15,16,18,23)
InChIKeyOKNRPHKDKWHZAT-UHFFFAOYSA-N
XLogP2.51
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.24
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

propyl 4-[(2-hydroxy-4-nitrophenyl)carbamothioylamino]-4-oxobutanoate
CID 4933504
ethyl 4-[(4-methoxy-2-nitrophenyl)carbamothioylamino]-4-oxobutanoate
CID 4939886
N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-phenylpropanamide
CID 4945760
ethyl 4-(2-bromo-4-nitroanilino)butanoate
CID 64579336
2-methoxyethyl 4-[(2-bromo-4-methylphenyl)carbamothioylamino]-4-oxobutanoate
CID 54784712
N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 2851049
N-[(2-methyl-4-nitrophenyl)carbamothioyl]heptanamide
CID 54788937
2-phenylethyl 4-[(2-chloro-4-nitrophenyl)carbamothioylamino]-4-oxobutanoate
CID 4925458
N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 4945787
N-[(2-methoxy-4-nitrophenyl)carbamothioyl]tetradecanamide
CID 54791153
ethyl 4-[(5-chloro-2-methylphenyl)carbamothioylamino]-4-oxobutanoate
CID 4937758
N-[(2,4-dinitrophenyl)carbamothioyl]tetradecanamide
CID 151836057

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-bromo-4-nitrophenyl)carbamothioylamino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[(2-bromo-4-nitrophenyl)carbamothioylamino]-4-oxobutanoate (CID 4945842) is ethyl 4-[(2-bromo-4-nitrophenyl)carbamothioylamino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[(2-bromo-4-nitrophenyl)carbamothioylamino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[(2-bromo-4-nitrophenyl)carbamothioylamino]-4-oxobutanoate is CCOC(=O)CCC(=O)NC(=S)Nc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of ethyl 4-[(2-bromo-4-nitrophenyl)carbamothioylamino]-4-oxobutanoate?
The InChIKey is OKNRPHKDKWHZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O5S/c1-2-22-12(19)6-5-11(18)16-13(23)15-10-4-3-8(17(20)21)7-9(10)14/h3-4,7H,2,5-6H2,1H3,(H2,15,16,18,23).
What are the key properties of ethyl 4-[(2-bromo-4-nitrophenyl)carbamothioylamino]-4-oxobutanoate?
ethyl 4-[(2-bromo-4-nitrophenyl)carbamothioylamino]-4-oxobutanoate has a molecular weight of 404.24 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-bromo-4-nitrophenyl)carbamothioylamino]-4-oxobutanoate is sourced from PubChem (CID 4945842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).