6-butan-2-yl-1,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3,5,8-trione

C10H14N2O3S — CID 11436446

IUPAC6-butan-2-yl-1,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3,5,8-trione
SMILESCCC(C)C1NC(=O)C2CSC(=O)N2C1=O
InChIInChI=1S/C10H14N2O3S/c1-3-5(2)7-9(14)12-6(8(13)11-7)4-16-10(12)15/h5-7H,3-4H2,1-2H3,(H,11,13)
InChIKeyCCNPYXZYCOQOHR-UHFFFAOYSA-N
MW242.30 g/mol
LogP0.59
Rot. Bonds2

About 6-butan-2-yl-1,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3,5,8-trione

6-butan-2-yl-1,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3,5,8-trione (PubChem CID 11436446) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is 6-butan-2-yl-1,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3,5,8-trione.

Molecular Properties

Compound Name6-butan-2-yl-1,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3,5,8-trione
PubChem CID11436446
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Name6-butan-2-yl-1,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3,5,8-trione
SMILESCCC(C)C1NC(=O)C2CSC(=O)N2C1=O
InChIInChI=1S/C10H14N2O3S/c1-3-5(2)7-9(14)12-6(8(13)11-7)4-16-10(12)15/h5-7H,3-4H2,1-2H3,(H,11,13)
InChIKeyCCNPYXZYCOQOHR-UHFFFAOYSA-N
XLogP0.59
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 50.59
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-butan-2-yl-1,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3,5,8-trione?
The IUPAC name of 6-butan-2-yl-1,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3,5,8-trione (CID 11436446) is 6-butan-2-yl-1,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3,5,8-trione.
What is the SMILES notation for 6-butan-2-yl-1,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3,5,8-trione?
The canonical SMILES for 6-butan-2-yl-1,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3,5,8-trione is CCC(C)C1NC(=O)C2CSC(=O)N2C1=O.
What is the InChIKey of 6-butan-2-yl-1,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3,5,8-trione?
The InChIKey is CCNPYXZYCOQOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S/c1-3-5(2)7-9(14)12-6(8(13)11-7)4-16-10(12)15/h5-7H,3-4H2,1-2H3,(H,11,13).
What are the key properties of 6-butan-2-yl-1,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3,5,8-trione?
6-butan-2-yl-1,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3,5,8-trione has a molecular weight of 242.30 g/mol, XLogP of 0.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butan-2-yl-1,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3,5,8-trione is sourced from PubChem (CID 11436446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).