7,9-dihydro-3H-purine-2,8-dithione

C5H4N4S2 — CID 3356743

IUPAC7,9-dihydro-3H-purine-2,8-dithione
SMILESS=c1ncc2[nH]c(=S)[nH]c2[nH]1
InChIInChI=1S/C5H4N4S2/c10-4-6-1-2-3(8-4)9-5(11)7-2/h1H,(H3,6,7,8,9,10,11)
InChIKeyGBAZMCPSNXEWPF-UHFFFAOYSA-N
MW184.25 g/mol
LogP1.68
Rot. Bonds

About 7,9-dihydro-3H-purine-2,8-dithione

7,9-dihydro-3H-purine-2,8-dithione (PubChem CID 3356743) has the molecular formula C5H4N4S2 and a molecular weight of 184.25 g/mol. Its IUPAC name is 7,9-dihydro-3H-purine-2,8-dithione.

Molecular Properties

Compound Name7,9-dihydro-3H-purine-2,8-dithione
PubChem CID3356743
Molecular FormulaC5H4N4S2
Molecular Weight184.25 g/mol
Exact Mass183.99
IUPAC Name7,9-dihydro-3H-purine-2,8-dithione
SMILESS=c1ncc2[nH]c(=S)[nH]c2[nH]1
InChIInChI=1S/C5H4N4S2/c10-4-6-1-2-3(8-4)9-5(11)7-2/h1H,(H3,6,7,8,9,10,11)
InChIKeyGBAZMCPSNXEWPF-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 7,9-dihydro-3H-purine-2,8-dithione?
The IUPAC name of 7,9-dihydro-3H-purine-2,8-dithione (CID 3356743) is 7,9-dihydro-3H-purine-2,8-dithione.
What is the SMILES notation for 7,9-dihydro-3H-purine-2,8-dithione?
The canonical SMILES for 7,9-dihydro-3H-purine-2,8-dithione is S=c1ncc2[nH]c(=S)[nH]c2[nH]1.
What is the InChIKey of 7,9-dihydro-3H-purine-2,8-dithione?
The InChIKey is GBAZMCPSNXEWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N4S2/c10-4-6-1-2-3(8-4)9-5(11)7-2/h1H,(H3,6,7,8,9,10,11).
What are the key properties of 7,9-dihydro-3H-purine-2,8-dithione?
7,9-dihydro-3H-purine-2,8-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 7,9-dihydro-3H-purine-2,8-dithione is sourced from PubChem (CID 3356743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).