ethyl 4-[[5-bromo-2-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate

C21H23BrN2O4S — CID 17051120

IUPACethyl 4-[[5-bromo-2-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OCC(C)C)cc1
InChIInChI=1S/C21H23BrN2O4S/c1-4-27-20(26)14-5-8-16(9-6-14)23-21(29)24-19(25)17-11-15(22)7-10-18(17)28-12-13(2)3/h5-11,13H,4,12H2,1-3H3,(H2,23,24,25,29)
InChIKeyCAKIUTFSKJNYOJ-UHFFFAOYSA-N
MW479.40 g/mol
LogP4.79
Rot. Bonds7

About ethyl 4-[[5-bromo-2-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate

ethyl 4-[[5-bromo-2-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate (PubChem CID 17051120) has the molecular formula C21H23BrN2O4S and a molecular weight of 479.40 g/mol. Its IUPAC name is ethyl 4-[[5-bromo-2-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[5-bromo-2-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate
PubChem CID17051120
Molecular FormulaC21H23BrN2O4S
Molecular Weight479.40 g/mol
Exact Mass478.06
IUPAC Nameethyl 4-[[5-bromo-2-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OCC(C)C)cc1
InChIInChI=1S/C21H23BrN2O4S/c1-4-27-20(26)14-5-8-16(9-6-14)23-21(29)24-19(25)17-11-15(22)7-10-18(17)28-12-13(2)3/h5-11,13H,4,12H2,1-3H3,(H2,23,24,25,29)
InChIKeyCAKIUTFSKJNYOJ-UHFFFAOYSA-N
XLogP4.79
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.40
LogP ≤ 54.79
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

5-bromo-N-[(4-carbamoylphenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17051104
ethyl 4-[[2-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate
CID 4945828
5-bromo-N-[(4-fluorophenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17051101
5-bromo-N-[[4-(butanoylamino)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17202795
propyl 4-[[5-bromo-2-(3-methylbutoxy)benzoyl]carbamothioylamino]benzoate
CID 17350993
N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-5-bromo-2-(2-methylpropoxy)benzamide
CID 17199392
5-bromo-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17051179
5-bromo-N-(methylcarbamothioyl)-2-(2-methylpropoxy)benzamide
CID 17051257
5-bromo-2-(2-methylpropoxy)-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 17051111
5-bromo-N-[(4-methyl-3-nitrophenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17051240
N-[(4-acetylphenyl)carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide
CID 17350967
5-bromo-2-ethoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 17074427

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-bromo-2-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate?
The IUPAC name of ethyl 4-[[5-bromo-2-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate (CID 17051120) is ethyl 4-[[5-bromo-2-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate.
What is the SMILES notation for ethyl 4-[[5-bromo-2-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate?
The canonical SMILES for ethyl 4-[[5-bromo-2-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate is CCOC(=O)c1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OCC(C)C)cc1.
What is the InChIKey of ethyl 4-[[5-bromo-2-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate?
The InChIKey is CAKIUTFSKJNYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O4S/c1-4-27-20(26)14-5-8-16(9-6-14)23-21(29)24-19(25)17-11-15(22)7-10-18(17)28-12-13(2)3/h5-11,13H,4,12H2,1-3H3,(H2,23,24,25,29).
What are the key properties of ethyl 4-[[5-bromo-2-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate?
ethyl 4-[[5-bromo-2-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate has a molecular weight of 479.40 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-bromo-2-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate is sourced from PubChem (CID 17051120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).