2-decyl-4-methyl-7,8-dihydropurino[8,7-b][1,3]thiazole-1,3-dione

C18H28N4O2S — CID 3097605

IUPAC2-decyl-4-methyl-7,8-dihydropurino[8,7-b][1,3]thiazole-1,3-dione
SMILESCCCCCCCCCCn1c(=O)c2c(nc3n2CCS3)n(C)c1=O
InChIInChI=1S/C18H28N4O2S/c1-3-4-5-6-7-8-9-10-11-22-16(23)14-15(20(2)18(22)24)19-17-21(14)12-13-25-17/h3-13H2,1-2H3
InChIKeyFMNZSBLELMDOTA-UHFFFAOYSA-N
MW364.52 g/mol
LogP3.14
Rot. Bonds9

About 2-decyl-4-methyl-7,8-dihydropurino[8,7-b][1,3]thiazole-1,3-dione

2-decyl-4-methyl-7,8-dihydropurino[8,7-b][1,3]thiazole-1,3-dione (PubChem CID 3097605) has the molecular formula C18H28N4O2S and a molecular weight of 364.52 g/mol. Its IUPAC name is 2-decyl-4-methyl-7,8-dihydropurino[8,7-b][1,3]thiazole-1,3-dione.

Molecular Properties

Compound Name2-decyl-4-methyl-7,8-dihydropurino[8,7-b][1,3]thiazole-1,3-dione
PubChem CID3097605
Molecular FormulaC18H28N4O2S
Molecular Weight364.52 g/mol
Exact Mass364.19
IUPAC Name2-decyl-4-methyl-7,8-dihydropurino[8,7-b][1,3]thiazole-1,3-dione
SMILESCCCCCCCCCCn1c(=O)c2c(nc3n2CCS3)n(C)c1=O
InChIInChI=1S/C18H28N4O2S/c1-3-4-5-6-7-8-9-10-11-22-16(23)14-15(20(2)18(22)24)19-17-21(14)12-13-25-17/h3-13H2,1-2H3
InChIKeyFMNZSBLELMDOTA-UHFFFAOYSA-N
XLogP3.14
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.52
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methyl-1,3-dioxo-7,8-dihydropurino[8,7-b][1,3]thiazol-2-yl)acetate
CID 3840189
N,N-bis(2-hydroxyethyl)-2-(4-methyl-1,3-dioxo-7,8-dihydropurino[8,7-b][1,3]thiazol-2-yl)acetamide
CID 3075380
2-methyl-4-prop-2-ynyl-7,8-dihydropurino[8,7-b][1,3]thiazole-1,3-dione
CID 153298126
4-methyl-2-octadecyl-6-phenyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 82018337
2-heptyl-4-methyl-6-(4-methylphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 5091688
6-(4-methoxyphenyl)-4-methyl-2-octyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 3097602
9-(3,4-dimethylphenyl)-1-methyl-3-pentyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3383441
7-butyl-3,9-dimethyl-1-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 17483668
9-(4-ethylphenyl)-3-hexyl-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 4533249
8-bromo-1,3-dimethyl-7-nonylpurine-2,6-dione
CID 82018549
8-bromo-1-butyl-7-ethyl-3-methylpurine-2,6-dione
CID 90440976
8-bromo-7-heptyl-1,3-dimethylpurine-2,6-dione
CID 3137699

Frequently Asked Questions

What is the IUPAC name of 2-decyl-4-methyl-7,8-dihydropurino[8,7-b][1,3]thiazole-1,3-dione?
The IUPAC name of 2-decyl-4-methyl-7,8-dihydropurino[8,7-b][1,3]thiazole-1,3-dione (CID 3097605) is 2-decyl-4-methyl-7,8-dihydropurino[8,7-b][1,3]thiazole-1,3-dione.
What is the SMILES notation for 2-decyl-4-methyl-7,8-dihydropurino[8,7-b][1,3]thiazole-1,3-dione?
The canonical SMILES for 2-decyl-4-methyl-7,8-dihydropurino[8,7-b][1,3]thiazole-1,3-dione is CCCCCCCCCCn1c(=O)c2c(nc3n2CCS3)n(C)c1=O.
What is the InChIKey of 2-decyl-4-methyl-7,8-dihydropurino[8,7-b][1,3]thiazole-1,3-dione?
The InChIKey is FMNZSBLELMDOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2S/c1-3-4-5-6-7-8-9-10-11-22-16(23)14-15(20(2)18(22)24)19-17-21(14)12-13-25-17/h3-13H2,1-2H3.
What are the key properties of 2-decyl-4-methyl-7,8-dihydropurino[8,7-b][1,3]thiazole-1,3-dione?
2-decyl-4-methyl-7,8-dihydropurino[8,7-b][1,3]thiazole-1,3-dione has a molecular weight of 364.52 g/mol, XLogP of 3.14, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decyl-4-methyl-7,8-dihydropurino[8,7-b][1,3]thiazole-1,3-dione is sourced from PubChem (CID 3097605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).