6,9-dimethyl-1,7-dihydropurine-2,8-dithione

C7H8N4S2 — CID 130009307

IUPAC6,9-dimethyl-1,7-dihydropurine-2,8-dithione
SMILESCc1[nH]c(=S)nc2c1[nH]c(=S)n2C
InChIInChI=1S/C7H8N4S2/c1-3-4-5(10-6(12)8-3)11(2)7(13)9-4/h1-2H3,(H,9,13)(H,8,10,12)
InChIKeyLEOSHVSAYLOQEV-UHFFFAOYSA-N
MW212.30 g/mol
LogP2.00
Rot. Bonds

About 6,9-dimethyl-1,7-dihydropurine-2,8-dithione

6,9-dimethyl-1,7-dihydropurine-2,8-dithione (PubChem CID 130009307) has the molecular formula C7H8N4S2 and a molecular weight of 212.30 g/mol. Its IUPAC name is 6,9-dimethyl-1,7-dihydropurine-2,8-dithione.

Molecular Properties

Compound Name6,9-dimethyl-1,7-dihydropurine-2,8-dithione
PubChem CID130009307
Molecular FormulaC7H8N4S2
Molecular Weight212.30 g/mol
Exact Mass212.02
IUPAC Name6,9-dimethyl-1,7-dihydropurine-2,8-dithione
SMILESCc1[nH]c(=S)nc2c1[nH]c(=S)n2C
InChIInChI=1S/C7H8N4S2/c1-3-4-5(10-6(12)8-3)11(2)7(13)9-4/h1-2H3,(H,9,13)(H,8,10,12)
InChIKeyLEOSHVSAYLOQEV-UHFFFAOYSA-N
XLogP2.00
TPSA49.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.30
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,9-dimethyl-1,7-dihydropurine-2,8-dithione?
The IUPAC name of 6,9-dimethyl-1,7-dihydropurine-2,8-dithione (CID 130009307) is 6,9-dimethyl-1,7-dihydropurine-2,8-dithione.
What is the SMILES notation for 6,9-dimethyl-1,7-dihydropurine-2,8-dithione?
The canonical SMILES for 6,9-dimethyl-1,7-dihydropurine-2,8-dithione is Cc1[nH]c(=S)nc2c1[nH]c(=S)n2C.
What is the InChIKey of 6,9-dimethyl-1,7-dihydropurine-2,8-dithione?
The InChIKey is LEOSHVSAYLOQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4S2/c1-3-4-5(10-6(12)8-3)11(2)7(13)9-4/h1-2H3,(H,9,13)(H,8,10,12).
What are the key properties of 6,9-dimethyl-1,7-dihydropurine-2,8-dithione?
6,9-dimethyl-1,7-dihydropurine-2,8-dithione has a molecular weight of 212.30 g/mol, XLogP of 2.00, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9-dimethyl-1,7-dihydropurine-2,8-dithione is sourced from PubChem (CID 130009307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).