Basic information
- CAS
31430-37-2- Standard SMILES
O=C(NC(=S)Nc1ccc(Br)cn1)c1ccccc1- InChIKey
GWFCYWAONSDFIU-UHFFFAOYSA-N- Molecular formula
- C13H10BrN3OS
- Average molar mass
- 336.21 g/mol
- Monoisotopic mass
- 334.9728
Names & identifiers
- Preferred name
- N-[(5-bromopyridin-2-yl)carbamothioyl]benzamide
- IUPAC
- N-[(5-bromo-2-pyridinyl)carbamothioyl]benzamide
- English name
- N-Benzoyl-N'-(5-bromo-2-pyridyl)thiourea
- Molecular formula
- C13H10BrN3OS
- Molecular weight
- 336.21
Names & synonyms
31430-37-2N-[(5-bromopyridin-2-yl)carbamothioyl]benzamideNSC167894DTXSID80408489NSC-167894N-Benzoyl-N'-(5-bromo-2-pyridyl)thiourea1-(5-Bromo-2-pyridyl)-3-benzoylthiourea1-Benzoyl-3-(5-bromopyridin-2-yl)thioureaN-[[(5-Bromopyridin-2-yl)amino]thioxomethyl]benzamideBenzamide, N-[[(5-bromo-2-pyridinyl)amino]thioxomethyl]-
Database identifiers
- CAS
31430-37-2- PubChem CID
- 5115440
- DTXSID
DTXSID80408489- Nikkaji
- J228.144I
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 86.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 334
Physicochemical properties
- Melting point
- 164 · 164-168 °C
- Density
- 1.616 · 1.616±0.06 g/cm3(Predicted)
- pka
- 8.17 · 8.17±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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