ethyl 4-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoate

C16H14BrN3O3S — CID 1207599

IUPACethyl 4-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NC(=O)c2cncc(Br)c2)cc1
InChIInChI=1S/C16H14BrN3O3S/c1-2-23-15(22)10-3-5-13(6-4-10)19-16(24)20-14(21)11-7-12(17)9-18-8-11/h3-9H,2H2,1H3,(H2,19,20,21,24)
InChIKeyXWHQTQYOMADXSL-UHFFFAOYSA-N
MW408.28 g/mol
LogP3.15
Rot. Bonds4

About ethyl 4-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoate

ethyl 4-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoate (PubChem CID 1207599) has the molecular formula C16H14BrN3O3S and a molecular weight of 408.28 g/mol. Its IUPAC name is ethyl 4-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoate
PubChem CID1207599
Molecular FormulaC16H14BrN3O3S
Molecular Weight408.28 g/mol
Exact Mass406.99
IUPAC Nameethyl 4-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NC(=O)c2cncc(Br)c2)cc1
InChIInChI=1S/C16H14BrN3O3S/c1-2-23-15(22)10-3-5-13(6-4-10)19-16(24)20-14(21)11-7-12(17)9-18-8-11/h3-9H,2H2,1H3,(H2,19,20,21,24)
InChIKeyXWHQTQYOMADXSL-UHFFFAOYSA-N
XLogP3.15
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.28
LogP ≤ 53.15
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

Ethyl 4-(pyridine-3-carbonylamino)benzoate
CID 279888
Ethyl 4-[(pyridin-2-ylcarbamothioyl)amino]benzoate
CID 769409
ethyl 4-({N-[(2-amino-5-bromopyridin-3-yl)sulfonyl]-beta-alanyl}amino)benzoate
CID 24793720
Ethyl 4-({[(3-methyl-2-pyridinyl)amino]carbonyl}amino)benzoate
CID 331787
Ethyl 4-{[(pyridin-3-ylmethyl)carbamothioyl]amino}benzoate
CID 700002
Methyl 4-(pyridine-3-carbonylcarbamothioylamino)benzoate
CID 827118
4-[3-(Pyridine-3-carbonyl)-thioureido]-benzoic acid
CID 845476
Ethyl 3-(pyridine-3-carbonylcarbamothioylamino)benzoate
CID 845490
Nampt activator-1
CID 969968
Ethyl 4-(pyridin-2-ylcarbamoylamino)benzoate
CID 6468586
Methyl 4-(pyridine-3-carbonylamino)benzoate
CID 766048
Ethyl 4-(pyridin-2-ylmethylcarbamoylamino)benzoate
CID 6466060

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoate?
The IUPAC name of ethyl 4-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoate (CID 1207599) is ethyl 4-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoate.
What is the SMILES notation for ethyl 4-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoate?
The canonical SMILES for ethyl 4-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoate is CCOC(=O)c1ccc(NC(=S)NC(=O)c2cncc(Br)c2)cc1.
What is the InChIKey of ethyl 4-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoate?
The InChIKey is XWHQTQYOMADXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O3S/c1-2-23-15(22)10-3-5-13(6-4-10)19-16(24)20-14(21)11-7-12(17)9-18-8-11/h3-9H,2H2,1H3,(H2,19,20,21,24).
What are the key properties of ethyl 4-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoate?
ethyl 4-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoate has a molecular weight of 408.28 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoate is sourced from PubChem (CID 1207599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).