Basic information
- CAS
136722-75-3- Standard SMILES
C[C@H]1Cn2c(=S)[nH]c3cc(Cl)cc(c32)CN1CCC1CC1- InChIKey
LAACFMMYUGCGHA-JTQLQIEISA-N- Molecular formula
- C16H20ClN3S
- Average molar mass
- 321.9 g/mol
- Monoisotopic mass
- 321.1066465
Names & identifiers
- Preferred name
- (11S)-6-chloro-10-(2-cyclopropylethyl)-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione
- IUPAC
- (11S)-6-chloro-10-(2-cyclopropylethyl)-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione
Names & synonyms
R86085R 86085136722-75-3midazo(4,5,1-jk)(1,4)benzodiazepine-2(1H)-thione, 9-chloro-6-(2-cyclopropylethyl)-4,5,6,7-tetrahydro-5-methyl-, (S)-midazo[4,5,1-jk][1,4]benzodiazepine-2(1H)-thione, 9-chloro-6-(2-cyclopropylethyl)-4,5,6,7-tetrahydro-5-methyl-, (S)-chloro-(2-cyclopropylethyl)-methyl-[?]thioneDTXSID90159899(5S)-9-Chloro-6-(2-cyclopropylethyl)-5-methyl-4,5,6,7-tetrahydroimidazo[4,5,1-jk][1,4]benzodiazepine-2(1H)-thione
Database identifiers
- CAS
136722-75-3- PubChem CID
- 3000353
- DTXSID
DTXSID90159899- Nikkaji
- J449.429F
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 50.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 428
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…