6-propyl-1,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3,5,8-trione

C9H12N2O3S — CID 11390542

IUPAC6-propyl-1,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3,5,8-trione
SMILESCCCC1NC(=O)C2CSC(=O)N2C1=O
InChIInChI=1S/C9H12N2O3S/c1-2-3-5-8(13)11-6(7(12)10-5)4-15-9(11)14/h5-6H,2-4H2,1H3,(H,10,12)
InChIKeyNWHJYSHHZYJTJX-UHFFFAOYSA-N
MW228.27 g/mol
LogP0.35
Rot. Bonds2

About 6-propyl-1,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3,5,8-trione

6-propyl-1,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3,5,8-trione (PubChem CID 11390542) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is 6-propyl-1,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3,5,8-trione.

Molecular Properties

Compound Name6-propyl-1,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3,5,8-trione
PubChem CID11390542
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Name6-propyl-1,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3,5,8-trione
SMILESCCCC1NC(=O)C2CSC(=O)N2C1=O
InChIInChI=1S/C9H12N2O3S/c1-2-3-5-8(13)11-6(7(12)10-5)4-15-9(11)14/h5-6H,2-4H2,1H3,(H,10,12)
InChIKeyNWHJYSHHZYJTJX-UHFFFAOYSA-N
XLogP0.35
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-propyl-1,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3,5,8-trione?
The IUPAC name of 6-propyl-1,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3,5,8-trione (CID 11390542) is 6-propyl-1,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3,5,8-trione.
What is the SMILES notation for 6-propyl-1,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3,5,8-trione?
The canonical SMILES for 6-propyl-1,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3,5,8-trione is CCCC1NC(=O)C2CSC(=O)N2C1=O.
What is the InChIKey of 6-propyl-1,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3,5,8-trione?
The InChIKey is NWHJYSHHZYJTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c1-2-3-5-8(13)11-6(7(12)10-5)4-15-9(11)14/h5-6H,2-4H2,1H3,(H,10,12).
What are the key properties of 6-propyl-1,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3,5,8-trione?
6-propyl-1,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3,5,8-trione has a molecular weight of 228.27 g/mol, XLogP of 0.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propyl-1,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3,5,8-trione is sourced from PubChem (CID 11390542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).