Basic information
- CAS
26003-12-3- Standard SMILES
O=c1cccc2n1C[C@H]1C[C@@H]2CN(C(=S)Nc2ccccc2)C1- InChIKey
CLRWXQOWRPCSIV-UONOGXRCSA-N- Molecular formula
- C18H19N3OS
- Average molar mass
- 325.4 g/mol
- Monoisotopic mass
- 325.12488341
Names & identifiers
- Preferred name
- (1R,5R)-1,5,6,8-Tetrahydro-8-oxo-N-phenyl-1,5-methano-2H-pyrido[1,2-a][1,5]diazocine-3(4H)-carbothioamide
- IUPAC
- (1R,9R)-6-oxo-N-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
Names & synonyms
CHEMBL6141871DTXSID601110800AKOS030485997(1R,5R)-1,5,6,8-Tetrahydro-8-oxo-N-phenyl-1,5-methano-2H-pyrido[1,2-a][1,5]diazocine-3(4H)-carbothioamide26003-12-3(1R,5R)-8-oxo-N-phenyl-4,5,6,8-tetrahydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocine-3(2H)-carbothioamide
Database identifiers
- CAS
26003-12-3- PubChem CID
- 765005
- DTXSID
DTXSID601110800- ChEMBL
CHEMBL6141871
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 67.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 565
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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