N-[(3,5-dibromo-2-pyridinyl)carbamothioyl]benzamide

C13H9Br2N3OS — CID 981950

IUPACN-[(3,5-dibromo-2-pyridinyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ncc(Br)cc1Br)c1ccccc1
InChIInChI=1S/C13H9Br2N3OS/c14-9-6-10(15)11(16-7-9)17-13(20)18-12(19)8-4-2-1-3-5-8/h1-7H,(H2,16,17,18,19,20)
InChIKeyFKQZCORYQDAYHQ-UHFFFAOYSA-N
MW415.11 g/mol
LogP3.73
Rot. Bonds2

About N-[(3,5-dibromo-2-pyridinyl)carbamothioyl]benzamide

N-[(3,5-dibromo-2-pyridinyl)carbamothioyl]benzamide (PubChem CID 981950) has the molecular formula C13H9Br2N3OS and a molecular weight of 415.11 g/mol. Its IUPAC name is N-[(3,5-dibromo-2-pyridinyl)carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[(3,5-dibromo-2-pyridinyl)carbamothioyl]benzamide
PubChem CID981950
Molecular FormulaC13H9Br2N3OS
Molecular Weight415.11 g/mol
Exact Mass412.88
IUPAC NameN-[(3,5-dibromo-2-pyridinyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ncc(Br)cc1Br)c1ccccc1
InChIInChI=1S/C13H9Br2N3OS/c14-9-6-10(15)11(16-7-9)17-13(20)18-12(19)8-4-2-1-3-5-8/h1-7H,(H2,16,17,18,19,20)
InChIKeyFKQZCORYQDAYHQ-UHFFFAOYSA-N
XLogP3.73
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.11
LogP ≤ 53.73
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 N-[(3,5-dibromo-2-pyridinyl)carbamothioyl]benzamide?
The IUPAC name of N-[(3,5-dibromo-2-pyridinyl)carbamothioyl]benzamide (CID 981950) is N-[(3,5-dibromo-2-pyridinyl)carbamothioyl]benzamide.
What is the SMILES notation for N-[(3,5-dibromo-2-pyridinyl)carbamothioyl]benzamide?
The canonical SMILES for N-[(3,5-dibromo-2-pyridinyl)carbamothioyl]benzamide is O=C(NC(=S)Nc1ncc(Br)cc1Br)c1ccccc1.
What is the InChIKey of N-[(3,5-dibromo-2-pyridinyl)carbamothioyl]benzamide?
The InChIKey is FKQZCORYQDAYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Br2N3OS/c14-9-6-10(15)11(16-7-9)17-13(20)18-12(19)8-4-2-1-3-5-8/h1-7H,(H2,16,17,18,19,20).
What are the key properties of N-[(3,5-dibromo-2-pyridinyl)carbamothioyl]benzamide?
N-[(3,5-dibromo-2-pyridinyl)carbamothioyl]benzamide has a molecular weight of 415.11 g/mol, XLogP of 3.73, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-2-pyridinyl)carbamothioyl]benzamide is sourced from PubChem (CID 981950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).