Basic information
- CAS
797015-54-4- Standard SMILES
O=C(NC(=S)Nc1ccc(Br)cn1)c1cccnc1- InChIKey
XBTBFZCOXJMHTQ-UHFFFAOYSA-N- Molecular formula
- C12H9BrN4OS
- Average molar mass
- 337.2 g/mol
- Monoisotopic mass
- 335.96804
Names & identifiers
- Preferred name
- N-[(5-bromopyridin-2-yl)carbamothioyl]pyridine-3-carboxamide
- IUPAC
- N-[(5-bromo-2-pyridinyl)carbamothioyl]pyridine-3-carboxamide
Names & synonyms
N-[(5-bromopyridin-2-yl)carbamothioyl]pyridine-3-carboxamide797015-54-4MLS000768445CHEMBL1598871DTXSID801333579HMS2779D17STK545732AKOS005474626SMR000431766N-((5-bromopyridin-2-yl)carbamothioyl)nicotinamide1-(5-Bromo-pyridin-2-yl)-3-(pyridine-3-carbonyl)-thiourea
Database identifiers
- CAS
797015-54-4- PubChem CID
- 950371
- DTXSID
DTXSID801333579- ChEMBL
CHEMBL1598871
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 99 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 342
Experimental & physicochemical properties
Solubility3 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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