1,2,3,6,7,7a-hexahydropyrazino[2,1-a]isoquinoline-4-thione

C12H14N2S — CID 88792381

IUPAC1,2,3,6,7,7a-hexahydropyrazino[2,1-a]isoquinoline-4-thione
SMILESS=C1CNCC2=C3C=CC=CC3CCN12
InChIInChI=1S/C12H14N2S/c15-12-8-13-7-11-10-4-2-1-3-9(10)5-6-14(11)12/h1-4,9,13H,5-8H2
InChIKeyOBXQPUZQZNBUIQ-UHFFFAOYSA-N
MW218.32 g/mol
LogP1.62
Rot. Bonds

About 1,2,3,6,7,7a-hexahydropyrazino[2,1-a]isoquinoline-4-thione

1,2,3,6,7,7a-hexahydropyrazino[2,1-a]isoquinoline-4-thione (PubChem CID 88792381) has the molecular formula C12H14N2S and a molecular weight of 218.32 g/mol. Its IUPAC name is 1,2,3,6,7,7a-hexahydropyrazino[2,1-a]isoquinoline-4-thione.

Molecular Properties

Compound Name1,2,3,6,7,7a-hexahydropyrazino[2,1-a]isoquinoline-4-thione
PubChem CID88792381
Molecular FormulaC12H14N2S
Molecular Weight218.32 g/mol
Exact Mass218.09
IUPAC Name1,2,3,6,7,7a-hexahydropyrazino[2,1-a]isoquinoline-4-thione
SMILESS=C1CNCC2=C3C=CC=CC3CCN12
InChIInChI=1S/C12H14N2S/c15-12-8-13-7-11-10-4-2-1-3-9(10)5-6-14(11)12/h1-4,9,13H,5-8H2
InChIKeyOBXQPUZQZNBUIQ-UHFFFAOYSA-N
XLogP1.62
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,6,7,7a-hexahydropyrazino[2,1-a]isoquinoline-4-thione?
The IUPAC name of 1,2,3,6,7,7a-hexahydropyrazino[2,1-a]isoquinoline-4-thione (CID 88792381) is 1,2,3,6,7,7a-hexahydropyrazino[2,1-a]isoquinoline-4-thione.
What is the SMILES notation for 1,2,3,6,7,7a-hexahydropyrazino[2,1-a]isoquinoline-4-thione?
The canonical SMILES for 1,2,3,6,7,7a-hexahydropyrazino[2,1-a]isoquinoline-4-thione is S=C1CNCC2=C3C=CC=CC3CCN12.
What is the InChIKey of 1,2,3,6,7,7a-hexahydropyrazino[2,1-a]isoquinoline-4-thione?
The InChIKey is OBXQPUZQZNBUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2S/c15-12-8-13-7-11-10-4-2-1-3-9(10)5-6-14(11)12/h1-4,9,13H,5-8H2.
What are the key properties of 1,2,3,6,7,7a-hexahydropyrazino[2,1-a]isoquinoline-4-thione?
1,2,3,6,7,7a-hexahydropyrazino[2,1-a]isoquinoline-4-thione has a molecular weight of 218.32 g/mol, XLogP of 1.62, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,6,7,7a-hexahydropyrazino[2,1-a]isoquinoline-4-thione is sourced from PubChem (CID 88792381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).