2-bromo-N-(pyrimidin-2-ylcarbamothioyl)benzamide

C12H9BrN4OS — CID 802921

IUPAC2-bromo-N-(pyrimidin-2-ylcarbamothioyl)benzamide
SMILESO=C(NC(=S)Nc1ncccn1)c1ccccc1Br
InChIInChI=1S/C12H9BrN4OS/c13-9-5-2-1-4-8(9)10(18)16-12(19)17-11-14-6-3-7-15-11/h1-7H,(H2,14,15,16,17,18,19)
InChIKeyHLSOZRZUJWWITG-UHFFFAOYSA-N
MW337.20 g/mol
LogP2.37
Rot. Bonds2

About 2-bromo-N-(pyrimidin-2-ylcarbamothioyl)benzamide

2-bromo-N-(pyrimidin-2-ylcarbamothioyl)benzamide (PubChem CID 802921) has the molecular formula C12H9BrN4OS and a molecular weight of 337.20 g/mol. Its IUPAC name is 2-bromo-N-(pyrimidin-2-ylcarbamothioyl)benzamide.

Molecular Properties

Compound Name2-bromo-N-(pyrimidin-2-ylcarbamothioyl)benzamide
PubChem CID802921
Molecular FormulaC12H9BrN4OS
Molecular Weight337.20 g/mol
Exact Mass335.97
IUPAC Name2-bromo-N-(pyrimidin-2-ylcarbamothioyl)benzamide
SMILESO=C(NC(=S)Nc1ncccn1)c1ccccc1Br
InChIInChI=1S/C12H9BrN4OS/c13-9-5-2-1-4-8(9)10(18)16-12(19)17-11-14-6-3-7-15-11/h1-7H,(H2,14,15,16,17,18,19)
InChIKeyHLSOZRZUJWWITG-UHFFFAOYSA-N
XLogP2.37
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.20
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-bromo-N-(pyrimidin-2-ylcarbamothioyl)benzamide?
The IUPAC name of 2-bromo-N-(pyrimidin-2-ylcarbamothioyl)benzamide (CID 802921) is 2-bromo-N-(pyrimidin-2-ylcarbamothioyl)benzamide.
What is the SMILES notation for 2-bromo-N-(pyrimidin-2-ylcarbamothioyl)benzamide?
The canonical SMILES for 2-bromo-N-(pyrimidin-2-ylcarbamothioyl)benzamide is O=C(NC(=S)Nc1ncccn1)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-(pyrimidin-2-ylcarbamothioyl)benzamide?
The InChIKey is HLSOZRZUJWWITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN4OS/c13-9-5-2-1-4-8(9)10(18)16-12(19)17-11-14-6-3-7-15-11/h1-7H,(H2,14,15,16,17,18,19).
What are the key properties of 2-bromo-N-(pyrimidin-2-ylcarbamothioyl)benzamide?
2-bromo-N-(pyrimidin-2-ylcarbamothioyl)benzamide has a molecular weight of 337.20 g/mol, XLogP of 2.37, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(pyrimidin-2-ylcarbamothioyl)benzamide is sourced from PubChem (CID 802921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).