N-benzoyl-N'-(6-methoxy-3-pyridinyl)thiourea
Basic information
- CAS
96938-52-2- Standard SMILES
COc1ccc(NC(=S)NC(=O)c2ccccc2)cn1- InChIKey
VJPFOXARDAFIMI-UHFFFAOYSA-N- Molecular formula
- C14H13N3O2S
- Average molar mass
- 287.34 g/mol
- Monoisotopic mass
- 287.07284784
Names & identifiers
- Preferred name
- N-benzoyl-N'-(6-methoxy-3-pyridinyl)thiourea
- IUPAC
- N-[(6-methoxy-3-pyridinyl)carbamothioyl]benzamide
- English name
- N-(((6-Methoxy(3-pyridyl))amino)thioxomethyl)benzamide
- Molecular formula
- C14H13N3O2S
- Molecular weight
- 287.34
Names & synonyms
96938-52-21-benzoyl-3-(6-methoxypyridin-3-yl)thioureaN-benzoyl-N'-(6-methoxy-3-pyridinyl)thioureaN-[(6-methoxypyridin-3-yl)carbamothioyl]benzamideN-((6-methoxypyridin-3-yl)carbamothioyl)benzamideMFCD01567439MLS001147418CHEMBL1572130DTXSID601326021HMS2968H05N-(((6-METHOXY(3-PYRIDYL))AMINO)THIOXOMETHYL)BENZAMIDEWDA93852
Show more names
Benzamide, N-[[(6-methoxy-3-pyridinyl)amino]thioxomethyl]-
AKOS005109624MS-7714SMR000673125N-[(6-methoxy-3-pyridyl)carbamothioyl]benzamideAO-990/15068024
Database identifiers
- CAS
96938-52-2- PubChem CID
- 849673
- DTXSID
DTXSID601326021- ChEMBL
CHEMBL1572130
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 95.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 345
Experimental & physicochemical properties
Solubility35.8 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 130 · 130-131 °C(Solv: benzene (71-43-2))
- Density
- 1.331 · 1.331±0.06 g/cm3(Predicted)
- pka
- 8.23 · 8.23±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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