Basic information
- CAS
136722-74-2- Standard SMILES
C[C@H]1Cn2c(=S)[nH]c3cc(Cl)cc(c32)CN1CC1CCC1- InChIKey
PKZAJUIHMAJLNC-JTQLQIEISA-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-6-(cyclobutylmethyl)-4,5,6,7-tetrahydro-5-methyl-, (S)-
- IUPAC
- (11S)-6-chloro-10-(cyclobutylmethyl)-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione
Names & synonyms
R85787136722-74-2R 85787Imidazo(4,5,1-jk)(1,4)benzodiazepine-2(1H)-thione, 9-chloro-6-(cyclobutylmethyl)-4,5,6,7-tetrahydro-5-methyl-, (S)-Imidazo[4,5,1-jk][1,4]benzodiazepine-2(1H)-thione, 9-chloro-6-(cyclobutylmethyl)-4,5,6,7-tetrahydro-5-methyl-, (S)-chloro-(cyclobutylmethyl)-methyl-[?]thioneDTXSID30159898(5S)-9-Chloro-6-(cyclobutylmethyl)-5-methyl-4,5,6,7-tetrahydroimidazo[4,5,1-jk][1,4]benzodiazepine-2(1H)-thione
Database identifiers
- CAS
136722-74-2- PubChem CID
- 3000352
- DTXSID
DTXSID30159898- Nikkaji
- J449.428H
Properties
Computed structural properties
- XLogP
- 3.3
- 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
- 428
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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