3,6,7,7a,8,9,11a,11b-octahydropyrazino[2,1-a]isoquinoline-4-thione

C12H16N2S — CID 21311485

IUPAC3,6,7,7a,8,9,11a,11b-octahydropyrazino[2,1-a]isoquinoline-4-thione
SMILESS=C1CN=CC2C3C=CCCC3CCN12
InChIInChI=1S/C12H16N2S/c15-12-8-13-7-11-10-4-2-1-3-9(10)5-6-14(11)12/h2,4,7,9-11H,1,3,5-6,8H2
InChIKeyYEIJOJLUUOKEMW-UHFFFAOYSA-N
MW220.34 g/mol
LogP2.05
Rot. Bonds

About 3,6,7,7a,8,9,11a,11b-octahydropyrazino[2,1-a]isoquinoline-4-thione

3,6,7,7a,8,9,11a,11b-octahydropyrazino[2,1-a]isoquinoline-4-thione (PubChem CID 21311485) has the molecular formula C12H16N2S and a molecular weight of 220.34 g/mol. Its IUPAC name is 3,6,7,7a,8,9,11a,11b-octahydropyrazino[2,1-a]isoquinoline-4-thione.

Molecular Properties

Compound Name3,6,7,7a,8,9,11a,11b-octahydropyrazino[2,1-a]isoquinoline-4-thione
PubChem CID21311485
Molecular FormulaC12H16N2S
Molecular Weight220.34 g/mol
Exact Mass220.10
IUPAC Name3,6,7,7a,8,9,11a,11b-octahydropyrazino[2,1-a]isoquinoline-4-thione
SMILESS=C1CN=CC2C3C=CCCC3CCN12
InChIInChI=1S/C12H16N2S/c15-12-8-13-7-11-10-4-2-1-3-9(10)5-6-14(11)12/h2,4,7,9-11H,1,3,5-6,8H2
InChIKeyYEIJOJLUUOKEMW-UHFFFAOYSA-N
XLogP2.05
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,6,7,7a,8,9,11a,11b-octahydropyrazino[2,1-a]isoquinoline-4-thione?
The IUPAC name of 3,6,7,7a,8,9,11a,11b-octahydropyrazino[2,1-a]isoquinoline-4-thione (CID 21311485) is 3,6,7,7a,8,9,11a,11b-octahydropyrazino[2,1-a]isoquinoline-4-thione.
What is the SMILES notation for 3,6,7,7a,8,9,11a,11b-octahydropyrazino[2,1-a]isoquinoline-4-thione?
The canonical SMILES for 3,6,7,7a,8,9,11a,11b-octahydropyrazino[2,1-a]isoquinoline-4-thione is S=C1CN=CC2C3C=CCCC3CCN12.
What is the InChIKey of 3,6,7,7a,8,9,11a,11b-octahydropyrazino[2,1-a]isoquinoline-4-thione?
The InChIKey is YEIJOJLUUOKEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S/c15-12-8-13-7-11-10-4-2-1-3-9(10)5-6-14(11)12/h2,4,7,9-11H,1,3,5-6,8H2.
What are the key properties of 3,6,7,7a,8,9,11a,11b-octahydropyrazino[2,1-a]isoquinoline-4-thione?
3,6,7,7a,8,9,11a,11b-octahydropyrazino[2,1-a]isoquinoline-4-thione has a molecular weight of 220.34 g/mol, XLogP of 2.05, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,7,7a,8,9,11a,11b-octahydropyrazino[2,1-a]isoquinoline-4-thione is sourced from PubChem (CID 21311485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).