Basic information
- CAS
5802-61-9- Standard SMILES
CN(C)CCC=C1c2ccccc2CSc2sccc21- InChIKey
ZLJLUTCIUOCIQM-UHFFFAOYSA-N- Molecular formula
- C17H19NS2
- Average molar mass
- 301.5 g/mol
- Monoisotopic mass
- 301.09589196
Overview
minor descriptor (75-85); on-line & Index Medicus search DIBENZOTHIEPINS (69-74) & BENZOTHIEPINS (75-85); RN given refers to parent cpd without isomeric designation
Names & identifiers
- Preferred name
- N,N-dimethyl-3-thieno(2,3-c)(2)benzothiepin-4(9H)-ylidene-1-propanamine
- IUPAC
- N,N-dimethyl-3-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine
- English name
- N,N-dimethyl-3-thieno[2,3-c][2]benzothiepin-4(9H)-ylidenepropylamine
- Molecular formula
- C17H19NS2
- Molecular weight
- 301.47
Names & synonyms
Dithiadene5802-61-9CHEBI:167625RefChem:926484N,N-dimethyl-3-thieno(2,3-c)(2)benzothiepin-4(9H)-ylidene-1-propanaminebisulepineDTXSID40973608N,N-Dimethyl-3-(thieno[2,3-c][2]benzothiepin-4(9H)-ylidene)propan-1-amineZLJLUTCIUOCIQM-UHFFFAOYSA-NEINECS 227-353-5NS00017271NS00082063
Show more names
DithiadenN,N-dimethyl-3-thieno[2,3-c][2]benzothiepin-4(9H)-ylidenepropylamine1-Propanamine, N,N-dimethyl-3-thieno[2,3-c][2]benzothiepin-4(9H)-ylidene-N,N-Dimethyl-3-[thieno[2,3-c][2]benzothiepin-4(9H)-ylidene]-1-propanamine
4-[3-(dimethylamino)propylidene]-4,9-dihydrothieno[2,3-b]benzo[e]thiepin
Database identifiers
- CAS
5802-61-9- PubChem CID
- 70859
- DTXSID
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 56.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 353
Physicochemical properties
- Melting point
- 243 · 243-244 °C
- Boiling point
- 436.2 · 436.2±45.0 °C(Predicted)
- Density
- 1 · 1+-.0.06 g/cm3(Predicted)
- pka
- 9.35 · 9.35±0.28(Predicted)
- FDA UNII
- 595726 R32U · 595726R32U
Chemistry & industry
Suppliers1 total
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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