ethyl 4-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]benzoate

C19H19BrN2O4S — CID 1339345

IUPACethyl 4-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NC(=O)c2ccc(OCC)c(Br)c2)cc1
InChIInChI=1S/C19H19BrN2O4S/c1-3-25-16-10-7-13(11-15(16)20)17(23)22-19(27)21-14-8-5-12(6-9-14)18(24)26-4-2/h5-11H,3-4H2,1-2H3,(H2,21,22,23,27)
InChIKeyNPXJSMQCQYIQAH-UHFFFAOYSA-N
MW451.34 g/mol
LogP4.15
Rot. Bonds6

About ethyl 4-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]benzoate

ethyl 4-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]benzoate (PubChem CID 1339345) has the molecular formula C19H19BrN2O4S and a molecular weight of 451.34 g/mol. Its IUPAC name is ethyl 4-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]benzoate
PubChem CID1339345
Molecular FormulaC19H19BrN2O4S
Molecular Weight451.34 g/mol
Exact Mass450.02
IUPAC Nameethyl 4-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NC(=O)c2ccc(OCC)c(Br)c2)cc1
InChIInChI=1S/C19H19BrN2O4S/c1-3-25-16-10-7-13(11-15(16)20)17(23)22-19(27)21-14-8-5-12(6-9-14)18(24)26-4-2/h5-11H,3-4H2,1-2H3,(H2,21,22,23,27)
InChIKeyNPXJSMQCQYIQAH-UHFFFAOYSA-N
XLogP4.15
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.34
LogP ≤ 54.15
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-[(4-acetylphenyl)carbamothioyl]-3-bromo-4-ethoxybenzamide
CID 1336982
3-bromo-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-4-ethoxybenzamide
CID 1338797
ethyl 4-[2-[2-[(3-bromo-4-ethoxybenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 17074198
3-bromo-4-ethoxy-N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide
CID 17097847
N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-3-bromo-4-ethoxybenzamide
CID 17074012
N-[(3-acetylphenyl)carbamothioyl]-3-bromo-4-ethoxybenzamide
CID 1338716
methyl 4-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate
CID 17352230
3-bromo-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-4-ethoxybenzamide
CID 17074018
propyl 4-[[3-bromo-4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzoate
CID 17072971
3-bromo-N-[(4-ethoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4959706
3-bromo-4-butoxy-N-[(4-butoxyphenyl)carbamothioyl]benzamide
CID 4956160
3-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-ethoxybenzamide
CID 54784804

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]benzoate?
The IUPAC name of ethyl 4-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]benzoate (CID 1339345) is ethyl 4-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]benzoate.
What is the SMILES notation for ethyl 4-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]benzoate?
The canonical SMILES for ethyl 4-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]benzoate is CCOC(=O)c1ccc(NC(=S)NC(=O)c2ccc(OCC)c(Br)c2)cc1.
What is the InChIKey of ethyl 4-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]benzoate?
The InChIKey is NPXJSMQCQYIQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O4S/c1-3-25-16-10-7-13(11-15(16)20)17(23)22-19(27)21-14-8-5-12(6-9-14)18(24)26-4-2/h5-11H,3-4H2,1-2H3,(H2,21,22,23,27).
What are the key properties of ethyl 4-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]benzoate?
ethyl 4-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]benzoate has a molecular weight of 451.34 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]benzoate is sourced from PubChem (CID 1339345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).