1,3,7-trimethylpurine-2,6-dithione

C8H10N4S2 — CID 614598

IUPAC1,3,7-trimethylpurine-2,6-dithione
SMILESCn1c(=S)c2c(ncn2C)n(C)c1=S
InChIInChI=1S/C8H10N4S2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
InChIKeyUMWYRQZGRRBZET-UHFFFAOYSA-N
MW226.33 g/mol
LogP1.71
Rot. Bonds

About 1,3,7-trimethylpurine-2,6-dithione

1,3,7-trimethylpurine-2,6-dithione (PubChem CID 614598) has the molecular formula C8H10N4S2 and a molecular weight of 226.33 g/mol. Its IUPAC name is 1,3,7-trimethylpurine-2,6-dithione.

Molecular Properties

Compound Name1,3,7-trimethylpurine-2,6-dithione
PubChem CID614598
Molecular FormulaC8H10N4S2
Molecular Weight226.33 g/mol
Exact Mass226.03
IUPAC Name1,3,7-trimethylpurine-2,6-dithione
SMILESCn1c(=S)c2c(ncn2C)n(C)c1=S
InChIInChI=1S/C8H10N4S2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
InChIKeyUMWYRQZGRRBZET-UHFFFAOYSA-N
XLogP1.71
TPSA27.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.33
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,9-Dihydro-1H-purine-2,6-dithione
CID 1268252
1,3,6,7-Tetrahydro-1,3,7-trimethyl-6-thioxo-2H-purin-2-one
CID 25768
9-(n-Butyl)-6-thioguanine
CID 3034500
6-Mercapto-9-methylpurine
CID 3034000
alpha-Sarcin (Aspergillus giganteus)
CID 165365722
7-Methyl-6-mercaptopurine
CID 3034139
6H-Purine-6-thione, 1,7-dihydro-2-amino-7-methyl-
CID 3038007
Nsc7863
CID 4388546
Mls000737022
CID 3720751
2-sulfanylidene-3,4-dihydro-1H-imidazo[1,5-a]pyrimidine-8-carbothioamide
CID 9794350
7-Methyl-2-oxy-6-thiopurin
CID 3667907
3,7-Dimethyl-6-thioxanthine
CID 4135853

Frequently Asked Questions

What is the IUPAC name of 1,3,7-trimethylpurine-2,6-dithione?
The IUPAC name of 1,3,7-trimethylpurine-2,6-dithione (CID 614598) is 1,3,7-trimethylpurine-2,6-dithione.
What is the SMILES notation for 1,3,7-trimethylpurine-2,6-dithione?
The canonical SMILES for 1,3,7-trimethylpurine-2,6-dithione is Cn1c(=S)c2c(ncn2C)n(C)c1=S.
What is the InChIKey of 1,3,7-trimethylpurine-2,6-dithione?
The InChIKey is UMWYRQZGRRBZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4S2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3.
What are the key properties of 1,3,7-trimethylpurine-2,6-dithione?
1,3,7-trimethylpurine-2,6-dithione has a molecular weight of 226.33 g/mol, XLogP of 1.71, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7-trimethylpurine-2,6-dithione is sourced from PubChem (CID 614598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).