9-methyl-2,6-bis(methylsulfanyl)-7H-purine-8-thione

C8H10N4S3 — CID 135397795

IUPAC9-methyl-2,6-bis(methylsulfanyl)-7H-purine-8-thione
SMILESCSc1nc(SC)c2[nH]c(=S)n(C)c2n1
InChIInChI=1S/C8H10N4S3/c1-12-5-4(9-8(12)13)6(14-2)11-7(10-5)15-3/h1-3H3,(H,9,13)
InChIKeyWVJADGXVLTXVLI-UHFFFAOYSA-N
MW258.40 g/mol
LogP2.47
Rot. Bonds2

About 9-methyl-2,6-bis(methylsulfanyl)-7H-purine-8-thione

9-methyl-2,6-bis(methylsulfanyl)-7H-purine-8-thione (PubChem CID 135397795) has the molecular formula C8H10N4S3 and a molecular weight of 258.40 g/mol. Its IUPAC name is 9-methyl-2,6-bis(methylsulfanyl)-7H-purine-8-thione.

Molecular Properties

Compound Name9-methyl-2,6-bis(methylsulfanyl)-7H-purine-8-thione
PubChem CID135397795
Molecular FormulaC8H10N4S3
Molecular Weight258.40 g/mol
Exact Mass258.01
IUPAC Name9-methyl-2,6-bis(methylsulfanyl)-7H-purine-8-thione
SMILESCSc1nc(SC)c2[nH]c(=S)n(C)c2n1
InChIInChI=1S/C8H10N4S3/c1-12-5-4(9-8(12)13)6(14-2)11-7(10-5)15-3/h1-3H3,(H,9,13)
InChIKeyWVJADGXVLTXVLI-UHFFFAOYSA-N
XLogP2.47
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.40
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,6-Bis(methylsulfanyl)pyrimidine-4,5-diamine
CID 239954
6-(Methylsulfanyl)pyrimidine-2,4,5-triamine
CID 267696
6-Methylsulfanyl-7,9-dihydropurine-8-thione
CID 3792394
2-Amino-6-methylsulfanyl-7,9-dihydropurine-8-thione
CID 5355427
6-Methylthio-8-hydroxypurine
CID 10352318
6-Methylthio-7,9-dimethylpurinium iodide
CID 129782072
6-Amino-2-methylsulfanyl-7,9-dihydropurine-8-thione
CID 130009677
2,6-Bis(methylthio)-7h-purin-8(9h)-one
CID 135397791
2,6-Bis(ethylthio)pyrimidine-4,5-diamine
CID 135397792
2,6-Bis(ethylthio)-7h-purin-8(9h)-one
CID 135397802
9-Ethyl-2,6-bis(ethylthio)-8,9-dihydro-7h-purine-8-thiol
CID 135397807
2,6-Bis(propylthio)-7h-purin-8(9h)-one
CID 135397809

Frequently Asked Questions

What is the IUPAC name of 9-methyl-2,6-bis(methylsulfanyl)-7H-purine-8-thione?
The IUPAC name of 9-methyl-2,6-bis(methylsulfanyl)-7H-purine-8-thione (CID 135397795) is 9-methyl-2,6-bis(methylsulfanyl)-7H-purine-8-thione.
What is the SMILES notation for 9-methyl-2,6-bis(methylsulfanyl)-7H-purine-8-thione?
The canonical SMILES for 9-methyl-2,6-bis(methylsulfanyl)-7H-purine-8-thione is CSc1nc(SC)c2[nH]c(=S)n(C)c2n1.
What is the InChIKey of 9-methyl-2,6-bis(methylsulfanyl)-7H-purine-8-thione?
The InChIKey is WVJADGXVLTXVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4S3/c1-12-5-4(9-8(12)13)6(14-2)11-7(10-5)15-3/h1-3H3,(H,9,13).
What are the key properties of 9-methyl-2,6-bis(methylsulfanyl)-7H-purine-8-thione?
9-methyl-2,6-bis(methylsulfanyl)-7H-purine-8-thione has a molecular weight of 258.40 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-2,6-bis(methylsulfanyl)-7H-purine-8-thione is sourced from PubChem (CID 135397795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).