Basic information
- CAS
393832-45-6- Standard SMILES
S=C(NCc1ccccc1)N1CCn2cccc2C1c1ccncc1- InChIKey
LCYWNLKUSCPDOH-UHFFFAOYSA-N- Molecular formula
- C20H20N4S
- Average molar mass
- 348.5 g/mol
- Monoisotopic mass
- 348.14086783
Names & identifiers
- Preferred name
- N-benzyl-1-pyridin-4-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
- IUPAC
- N-benzyl-1-pyridin-4-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
Names & synonyms
393832-45-6N-benzyl-1-pyridin-4-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamideN-benzyl-1-(pyridin-4-yl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbothioamideN-benzyl-1-(pyridin-4-yl)-3,4-dihydropyrrolo[1,2-a]pyrazine-2(1H)-carbothioamideOprea1_621969MLS000683217CHEMBL1468411DTXSID301333643HMS2733D07AKOS024580893SMR000323042F0533-0447
Database identifiers
- CAS
393832-45-6- PubChem CID
- 3579482
- DTXSID
DTXSID301333643- ChEMBL
CHEMBL1468411
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 65.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 445
Experimental & physicochemical properties
Solubility45.2 [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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