3-bromo-N-(pyridin-3-ylcarbamothioyl)benzamide

C13H10BrN3OS — CID 802125

IUPAC3-bromo-N-(pyridin-3-ylcarbamothioyl)benzamide
SMILESO=C(NC(=S)Nc1cccnc1)c1cccc(Br)c1
InChIInChI=1S/C13H10BrN3OS/c14-10-4-1-3-9(7-10)12(18)17-13(19)16-11-5-2-6-15-8-11/h1-8H,(H2,16,17,18,19)
InChIKeyAFKZQIOIHOKOLM-UHFFFAOYSA-N
MW336.21 g/mol
LogP2.97
Rot. Bonds2

About 3-bromo-N-(pyridin-3-ylcarbamothioyl)benzamide

3-bromo-N-(pyridin-3-ylcarbamothioyl)benzamide (PubChem CID 802125) has the molecular formula C13H10BrN3OS and a molecular weight of 336.21 g/mol. Its IUPAC name is 3-bromo-N-(pyridin-3-ylcarbamothioyl)benzamide.

Molecular Properties

Compound Name3-bromo-N-(pyridin-3-ylcarbamothioyl)benzamide
PubChem CID802125
Molecular FormulaC13H10BrN3OS
Molecular Weight336.21 g/mol
Exact Mass334.97
IUPAC Name3-bromo-N-(pyridin-3-ylcarbamothioyl)benzamide
SMILESO=C(NC(=S)Nc1cccnc1)c1cccc(Br)c1
InChIInChI=1S/C13H10BrN3OS/c14-10-4-1-3-9(7-10)12(18)17-13(19)16-11-5-2-6-15-8-11/h1-8H,(H2,16,17,18,19)
InChIKeyAFKZQIOIHOKOLM-UHFFFAOYSA-N
XLogP2.97
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.21
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(pyridin-3-ylcarbamothioyl)benzamide?
The IUPAC name of 3-bromo-N-(pyridin-3-ylcarbamothioyl)benzamide (CID 802125) is 3-bromo-N-(pyridin-3-ylcarbamothioyl)benzamide.
What is the SMILES notation for 3-bromo-N-(pyridin-3-ylcarbamothioyl)benzamide?
The canonical SMILES for 3-bromo-N-(pyridin-3-ylcarbamothioyl)benzamide is O=C(NC(=S)Nc1cccnc1)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-(pyridin-3-ylcarbamothioyl)benzamide?
The InChIKey is AFKZQIOIHOKOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3OS/c14-10-4-1-3-9(7-10)12(18)17-13(19)16-11-5-2-6-15-8-11/h1-8H,(H2,16,17,18,19).
What are the key properties of 3-bromo-N-(pyridin-3-ylcarbamothioyl)benzamide?
3-bromo-N-(pyridin-3-ylcarbamothioyl)benzamide has a molecular weight of 336.21 g/mol, XLogP of 2.97, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(pyridin-3-ylcarbamothioyl)benzamide is sourced from PubChem (CID 802125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).