Basic information
- CAS
27139-61-3- Standard SMILES
CSc1ccc2c(c1)C(N1CCNCC1)Cc1ccccc1S2- InChIKey
UQNDJXPUYWDDFP-UHFFFAOYSA-N- Molecular formula
- C19H22N2S2
- Average molar mass
- 342.5 g/mol
- Monoisotopic mass
- 342.12244106
Names & identifiers
- Preferred name
- 1-[10,11-Dihydro-8-(methylthio)dibenzo[b,f]thiepin-10-yl]piperazine
- IUPAC
- 1-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
Names & synonyms
N-DesmethylmetitepineN-DesmethylmethiothepinBRN 06250911-(10,11-Dihydro-8-(methylthio)dibenzo(b,f)thiepin-10-yl)piperazine27139-61-35-23-02-00467 (Beilstein Handbook Reference)Piperazine, 1-(10,11-dihydro-8-(methylthio)dibenzo(b,f)thiepin-10-yl)-1-[10,11-Dihydro-8-(methylthio)dibenzo[b,f]thiepin-10-yl]piperazineRefChem:2226041-[8-(methylsulfanyl)-10,11-dihydrodibenzo[b,f]thiepin-10-yl]piperazineMETITEPINE_met015SCHEMBL8877190
Show more names
DTXSID50949894AKOS005065355AE-641/00615043methyl 11-(1-piperazinyl)-10,11-dihydrodibenzo[b,f]thiepin-2-yl sulfide
Database identifiers
- CAS
27139-61-3- PubChem CID
- 213846
- DTXSID
DTXSID50949894- Nikkaji
- J117.777J
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 65.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 386
Experimental & physicochemical properties
Collision Cross Section178.46 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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