3-methyl-7H-purine-2,6-dithione

C6H6N4S2 — CID 131073202

IUPAC3-methyl-7H-purine-2,6-dithione
SMILESCn1c(=S)[nH]c(=S)c2[nH]cnc21
InChIInChI=1S/C6H6N4S2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
InChIKeyCEFAIWNRABCQMQ-UHFFFAOYSA-N
MW198.28 g/mol
LogP1.69
Rot. Bonds

About 3-methyl-7H-purine-2,6-dithione

3-methyl-7H-purine-2,6-dithione (PubChem CID 131073202) has the molecular formula C6H6N4S2 and a molecular weight of 198.28 g/mol. Its IUPAC name is 3-methyl-7H-purine-2,6-dithione.

Molecular Properties

Compound Name3-methyl-7H-purine-2,6-dithione
PubChem CID131073202
Molecular FormulaC6H6N4S2
Molecular Weight198.28 g/mol
Exact Mass198.00
IUPAC Name3-methyl-7H-purine-2,6-dithione
SMILESCn1c(=S)[nH]c(=S)c2[nH]cnc21
InChIInChI=1S/C6H6N4S2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
InChIKeyCEFAIWNRABCQMQ-UHFFFAOYSA-N
XLogP1.69
TPSA49.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.28
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methylpropyl)-7H-purine-2,6-dithione
CID 11776453
1,3-dimethyl-7H-purine-2,6-dithione
CID 5376024
3-propyl-2-sulfanylidene-7H-purin-6-one
CID 11063703
1,3-dimethyl-7H-purine-2,6-dione;molecular iodine
CID 160576225
7-(aminomethyl)-3-methyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 84665578
6,9-dimethyl-1,7-dihydropurine-2,8-dithione
CID 130009307
1,3-dimethyl-6-sulfinyl-7H-purin-2-one
CID 607238
1-methyl-3-propyl-6-sulfanylidene-7H-purin-2-one
CID 138319616
3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-7H-purine-2,6-dithione
CID 18473623
bis(1,3-dimethyl-7H-purine-2,6-dione);ethane-1,2-diamine;tetrahydrate
CID 157010711
1-(2,6-dimethylheptan-4-yl)-3-methyl-7H-purine-2,6-dione
CID 174592039
3-sulfanyl-7H-purine-6-thione
CID 151036774

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7H-purine-2,6-dithione?
The IUPAC name of 3-methyl-7H-purine-2,6-dithione (CID 131073202) is 3-methyl-7H-purine-2,6-dithione.
What is the SMILES notation for 3-methyl-7H-purine-2,6-dithione?
The canonical SMILES for 3-methyl-7H-purine-2,6-dithione is Cn1c(=S)[nH]c(=S)c2[nH]cnc21.
What is the InChIKey of 3-methyl-7H-purine-2,6-dithione?
The InChIKey is CEFAIWNRABCQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4S2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12).
What are the key properties of 3-methyl-7H-purine-2,6-dithione?
3-methyl-7H-purine-2,6-dithione has a molecular weight of 198.28 g/mol, XLogP of 1.69, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7H-purine-2,6-dithione is sourced from PubChem (CID 131073202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).