Basic information
- CAS
131645-71-1- Standard SMILES
CC(C)=CCN1Cc2cc(Cl)cc3[nH]c(=S)n(c23)C[C@H]1C- InChIKey
RCSLUNOLLUVOOG-LLVKDONJSA-N- Molecular formula
- C16H20ClN3S
- Average molar mass
- 321.9 g/mol
- Monoisotopic mass
- 321.1066465
Names & identifiers
- Preferred name
- Imidazo(4,5,1-jk)(1,4)benzodiazepine-2(1H)-thione, 9-chloro-4,5,6,7-tetrahydro-5-methyl-6-(3-methyl-2-butenyl)-, (R)-
- IUPAC
- (11R)-6-chloro-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione
Names & synonyms
131645-71-1R86777R 86777Imidazo(4,5,1-jk)(1,4)benzodiazepine-2(1H)-thione, 9-chloro-4,5,6,7-tetrahydro-5-methyl-6-(3-methyl-2-butenyl)-, (R)-Imidazo[4,5,1-jk][1,4]benzodiazepine-2(1H)-thione, 9-chloro-4,5,6,7-tetrahydro-5-methyl-6-(3-methyl-2-butenyl)-, (R)-CHEMBL349294DTXSID60927305(5R)-9-Chloro-5-methyl-6-(3-methylbut-2-en-1-yl)-4,5,6,7-tetrahydroimidazo[4,5,1-jk][1,4]benzodiazepine-2-thiol9-Chloro-5-methyl-6-(3-methylbut-2-en-1-yl)-4,5,6,7-tetrahydroimidazo[4,5,1-jk][1,4]benzodiazepine-2-thiol
Database identifiers
- CAS
131645-71-1- PubChem CID
- 3000780
- DTXSID
DTXSID60927305- ChEMBL
CHEMBL349294- Nikkaji
- J1.572.196K
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 50.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 449
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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