1,3-dimethyl-7H-purine-2,6-dithione

C7H8N4S2 — CID 5376024

IUPAC1,3-dimethyl-7H-purine-2,6-dithione
SMILESCn1c(=S)c2[nH]cnc2n(C)c1=S
InChIInChI=1S/C7H8N4S2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
InChIKeySGAYEAJACSIURJ-UHFFFAOYSA-N
MW212.30 g/mol
LogP1.70
Rot. Bonds

About 1,3-dimethyl-7H-purine-2,6-dithione

1,3-dimethyl-7H-purine-2,6-dithione (PubChem CID 5376024) has the molecular formula C7H8N4S2 and a molecular weight of 212.30 g/mol. Its IUPAC name is 1,3-dimethyl-7H-purine-2,6-dithione.

Molecular Properties

Compound Name1,3-dimethyl-7H-purine-2,6-dithione
PubChem CID5376024
Molecular FormulaC7H8N4S2
Molecular Weight212.30 g/mol
Exact Mass212.02
IUPAC Name1,3-dimethyl-7H-purine-2,6-dithione
SMILESCn1c(=S)c2[nH]cnc2n(C)c1=S
InChIInChI=1S/C7H8N4S2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
InChIKeySGAYEAJACSIURJ-UHFFFAOYSA-N
XLogP1.70
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.30
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-7H-purine-2,6-dithione
CID 131073202
1-methyl-3-propyl-6-sulfanylidene-7H-purin-2-one
CID 138319616
1,3-dibutyl-7H-purine-2,6-dithione
CID 88786372
1-methyl-3-pentyl-6-sulfanylidene-7H-purin-2-one
CID 138319547
1,3-dimethyl-7H-purine-2,6-dione;molecular iodine
CID 160576225
1,3-dimethyl-6-sulfinyl-7H-purin-2-one
CID 607238
3-hexyl-1-methyl-6-sulfanylidene-7H-purin-2-one;2-(trimethylazaniumyl)ethanolate
CID 145453281
bis(1,3-dimethyl-7H-purine-2,6-dione);ethane-1,2-diamine;tetrahydrate
CID 157010711
8-(2-aminoethyl)-1,3-dimethyl-7H-purine-2,6-dithione
CID 57352263
3-sulfanyl-7H-purine-6-thione
CID 151036774
1-(2-hydroxy-2-methylpropyl)-3-methyl-7H-purine-2,6-dione
CID 15297348
acetic acid;1,3-dimethyl-7H-purine-2,6-dione;methanamine
CID 174694484

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7H-purine-2,6-dithione?
The IUPAC name of 1,3-dimethyl-7H-purine-2,6-dithione (CID 5376024) is 1,3-dimethyl-7H-purine-2,6-dithione.
What is the SMILES notation for 1,3-dimethyl-7H-purine-2,6-dithione?
The canonical SMILES for 1,3-dimethyl-7H-purine-2,6-dithione is Cn1c(=S)c2[nH]cnc2n(C)c1=S.
What is the InChIKey of 1,3-dimethyl-7H-purine-2,6-dithione?
The InChIKey is SGAYEAJACSIURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4S2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9).
What are the key properties of 1,3-dimethyl-7H-purine-2,6-dithione?
1,3-dimethyl-7H-purine-2,6-dithione has a molecular weight of 212.30 g/mol, XLogP of 1.70, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7H-purine-2,6-dithione is sourced from PubChem (CID 5376024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).