Basic information
- CAS
136779-93-6- Standard SMILES
CC(C)=CCN1Cc2cccc3[nH]c(=S)n(c23)CC1C- InChIKey
WTTIBCHOELPGFK-UHFFFAOYSA-N- Molecular formula
- C16H21N3S
- Average molar mass
- 287.4 g/mol
- Monoisotopic mass
- 287.14561886
Names & identifiers
- Preferred name
- Imidazo(4,5,1-jk)(1,4)benzodiazepine-2(1H)-thione, 4,5,6,7-tetrahydro-5-methyl-6-(3-methyl-2-butenyl)-
- IUPAC
- 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
136779-93-6NSC 633810Imidazo(4,5,1-jk)(1,4)benzodiazepine-2(1H)-thione, 4,5,6,7-tetrahydro-5-methyl-6-(3-methyl-2-butenyl)-(+-)-4,5,6,7-Tetrahydro-5-methyl-6-(3-methyl-2-butenyl)-imidazo(4,5,1-jk)(1,4)-benzodiazepin-2(1H)-thioneCHEMBL46961methyl(3-methylbut-2-enyl)[?]thioneImidazo[4,5,1-jk][1,4]benzodiazepine-2(1H)-thione, 4,5,6,7-tetrahydro-5-methyl-6-(3-methyl-2-butenyl)-CHEMBL65999SCHEMBL4062423DTXSID80929543BDBM50010223(S)-7-Allyl-8-methyl-6,7,8,9-tetrahydro-2H-2,7,9a-triaza-benzo[cd]azulene-1-thione
Show more names
TIBO(R82150)8-Methyl-6,7,8,9-tetrahydro-2H-2,7,9a-triaza-benzo[cd]azulen-1-one(S)-8-Methyl-7-(3-methyl-but-2-enyl)-6,7,8,9-tetrahydro-2H-2,7,9a-triaza-benzo[cd]azulene-1-thione(TIBO, R82150) 8-Methyl-7-(3-methyl-but-2-enyl)-6,7,8,9-tetrahydro-2H-2,7,9a-triaza-benzo[cd]azulene-1-thione5-Methyl-6-(3-methylbut-2-en-1-yl)-4,5,6,7-tetrahydroimidazo[4,5,1-jk][1,4]benzodiazepine-2-thiol8-Methyl-7-(3-methyl-but-2-enyl)-6,7,8,9-tetrahydro-2H-2,7,9a-triaza-benzo[cd]azulene-1-thione8-Methyl-7-(3-methyl-but-2-enyl)-6,7,8,9-tetrahydro-2H-2,7,9a-triaza-benzo[cd]azulene-1-thione( R82150)
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 50.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 416
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…