3,7-dihydropurine-2,6-dithione

C5H4N4S2 — CID 1268252

IUPAC3,7-dihydropurine-2,6-dithione
SMILESS=c1[nH]c(=S)c2[nH]cnc2[nH]1
InChIInChI=1S/C5H4N4S2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
InChIKeyVQPMXSMUUILNFZ-UHFFFAOYSA-N
MW184.25 g/mol
LogP1.68
Rot. Bonds

About 3,7-dihydropurine-2,6-dithione

3,7-dihydropurine-2,6-dithione (PubChem CID 1268252) has the molecular formula C5H4N4S2 and a molecular weight of 184.25 g/mol. Its IUPAC name is 3,7-dihydropurine-2,6-dithione.

Molecular Properties

Compound Name3,7-dihydropurine-2,6-dithione
PubChem CID1268252
Molecular FormulaC5H4N4S2
Molecular Weight184.25 g/mol
Exact Mass183.99
IUPAC Name3,7-dihydropurine-2,6-dithione
SMILESS=c1[nH]c(=S)c2[nH]cnc2[nH]1
InChIInChI=1S/C5H4N4S2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
InChIKeyVQPMXSMUUILNFZ-UHFFFAOYSA-N
XLogP1.68
TPSA60.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.25
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 3,7-dihydropurine-2,6-dithione?
The IUPAC name of 3,7-dihydropurine-2,6-dithione (CID 1268252) is 3,7-dihydropurine-2,6-dithione.
What is the SMILES notation for 3,7-dihydropurine-2,6-dithione?
The canonical SMILES for 3,7-dihydropurine-2,6-dithione is S=c1[nH]c(=S)c2[nH]cnc2[nH]1.
What is the InChIKey of 3,7-dihydropurine-2,6-dithione?
The InChIKey is VQPMXSMUUILNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N4S2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11).
What are the key properties of 3,7-dihydropurine-2,6-dithione?
3,7-dihydropurine-2,6-dithione has a molecular weight of 184.25 g/mol, XLogP of 1.68, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dihydropurine-2,6-dithione is sourced from PubChem (CID 1268252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).