4-methyl-4a,7,8,9a-tetrahydropurino[8,7-b][1,3]thiazole-1,3-dione

C8H10N4O2S — CID 78199907

IUPAC4-methyl-4a,7,8,9a-tetrahydropurino[8,7-b][1,3]thiazole-1,3-dione
SMILESCN1C(=O)NC(=O)C2C1N=C1SCCN12
InChIInChI=1S/C8H10N4O2S/c1-11-5-4(6(13)10-7(11)14)12-2-3-15-8(12)9-5/h4-5H,2-3H2,1H3,(H,10,13,14)
InChIKeyUFKZSIUDVYATOS-UHFFFAOYSA-N
MW226.26 g/mol
LogP-0.72
Rot. Bonds

About 4-methyl-4a,7,8,9a-tetrahydropurino[8,7-b][1,3]thiazole-1,3-dione

4-methyl-4a,7,8,9a-tetrahydropurino[8,7-b][1,3]thiazole-1,3-dione (PubChem CID 78199907) has the molecular formula C8H10N4O2S and a molecular weight of 226.26 g/mol. Its IUPAC name is 4-methyl-4a,7,8,9a-tetrahydropurino[8,7-b][1,3]thiazole-1,3-dione.

Molecular Properties

Compound Name4-methyl-4a,7,8,9a-tetrahydropurino[8,7-b][1,3]thiazole-1,3-dione
PubChem CID78199907
Molecular FormulaC8H10N4O2S
Molecular Weight226.26 g/mol
Exact Mass226.05
IUPAC Name4-methyl-4a,7,8,9a-tetrahydropurino[8,7-b][1,3]thiazole-1,3-dione
SMILESCN1C(=O)NC(=O)C2C1N=C1SCCN12
InChIInChI=1S/C8H10N4O2S/c1-11-5-4(6(13)10-7(11)14)12-2-3-15-8(12)9-5/h4-5H,2-3H2,1H3,(H,10,13,14)
InChIKeyUFKZSIUDVYATOS-UHFFFAOYSA-N
XLogP-0.72
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.26
LogP ≤ 5-0.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(4-methoxyphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 78208143
6-(2,3-dimethylphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 73276828
6-(4-ethoxyphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 78369485
8-hydrazinyl-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 85204308
8-amino-7-ethyl-3-methyl-4,5-dihydropurine-2,6-dione
CID 78302943
8-(cyclohexylamino)-7-ethyl-3-methyl-4,5-dihydropurine-2,6-dione
CID 78205157
7-(2-methoxyethyl)-3-methyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione
CID 78303873
3-methyl-7-pentyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione
CID 78302977
3-methyl-8-[[3-methyl-7-(2-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]-7-(2-methylpropyl)-4,5-dihydropurine-2,6-dione
CID 78372999
7-dodecyl-3-methyl-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 45053494
3-methyl-7-octyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione
CID 78303083
4-methyl-7-(phenoxymethyl)-4a,7,8,9a-tetrahydropurino[8,7-b][1,3]oxazole-1,3-dione
CID 78207647

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4a,7,8,9a-tetrahydropurino[8,7-b][1,3]thiazole-1,3-dione?
The IUPAC name of 4-methyl-4a,7,8,9a-tetrahydropurino[8,7-b][1,3]thiazole-1,3-dione (CID 78199907) is 4-methyl-4a,7,8,9a-tetrahydropurino[8,7-b][1,3]thiazole-1,3-dione.
What is the SMILES notation for 4-methyl-4a,7,8,9a-tetrahydropurino[8,7-b][1,3]thiazole-1,3-dione?
The canonical SMILES for 4-methyl-4a,7,8,9a-tetrahydropurino[8,7-b][1,3]thiazole-1,3-dione is CN1C(=O)NC(=O)C2C1N=C1SCCN12.
What is the InChIKey of 4-methyl-4a,7,8,9a-tetrahydropurino[8,7-b][1,3]thiazole-1,3-dione?
The InChIKey is UFKZSIUDVYATOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O2S/c1-11-5-4(6(13)10-7(11)14)12-2-3-15-8(12)9-5/h4-5H,2-3H2,1H3,(H,10,13,14).
What are the key properties of 4-methyl-4a,7,8,9a-tetrahydropurino[8,7-b][1,3]thiazole-1,3-dione?
4-methyl-4a,7,8,9a-tetrahydropurino[8,7-b][1,3]thiazole-1,3-dione has a molecular weight of 226.26 g/mol, XLogP of -0.72, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4a,7,8,9a-tetrahydropurino[8,7-b][1,3]thiazole-1,3-dione is sourced from PubChem (CID 78199907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).