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

C13H20N4S2 — CID 88786372

IUPAC1,3-dibutyl-7H-purine-2,6-dithione
SMILESCCCCn1c(=S)c2[nH]cnc2n(CCCC)c1=S
InChIInChI=1S/C13H20N4S2/c1-3-5-7-16-11-10(14-9-15-11)12(18)17(13(16)19)8-6-4-2/h9H,3-8H2,1-2H3,(H,14,15)
InChIKeyKPCMSTDVYQWCEV-UHFFFAOYSA-N
MW296.46 g/mol
LogP4.23
Rot. Bonds6

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

1,3-dibutyl-7H-purine-2,6-dithione (PubChem CID 88786372) has the molecular formula C13H20N4S2 and a molecular weight of 296.46 g/mol. Its IUPAC name is 1,3-dibutyl-7H-purine-2,6-dithione.

Molecular Properties

Compound Name1,3-dibutyl-7H-purine-2,6-dithione
PubChem CID88786372
Molecular FormulaC13H20N4S2
Molecular Weight296.46 g/mol
Exact Mass296.11
IUPAC Name1,3-dibutyl-7H-purine-2,6-dithione
SMILESCCCCn1c(=S)c2[nH]cnc2n(CCCC)c1=S
InChIInChI=1S/C13H20N4S2/c1-3-5-7-16-11-10(14-9-15-11)12(18)17(13(16)19)8-6-4-2/h9H,3-8H2,1-2H3,(H,14,15)
InChIKeyKPCMSTDVYQWCEV-UHFFFAOYSA-N
XLogP4.23
TPSA38.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.46
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1,3-dibutyl-7H-purine-2,6-dithione?
The IUPAC name of 1,3-dibutyl-7H-purine-2,6-dithione (CID 88786372) is 1,3-dibutyl-7H-purine-2,6-dithione.
What is the SMILES notation for 1,3-dibutyl-7H-purine-2,6-dithione?
The canonical SMILES for 1,3-dibutyl-7H-purine-2,6-dithione is CCCCn1c(=S)c2[nH]cnc2n(CCCC)c1=S.
What is the InChIKey of 1,3-dibutyl-7H-purine-2,6-dithione?
The InChIKey is KPCMSTDVYQWCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4S2/c1-3-5-7-16-11-10(14-9-15-11)12(18)17(13(16)19)8-6-4-2/h9H,3-8H2,1-2H3,(H,14,15).
What are the key properties of 1,3-dibutyl-7H-purine-2,6-dithione?
1,3-dibutyl-7H-purine-2,6-dithione has a molecular weight of 296.46 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibutyl-7H-purine-2,6-dithione is sourced from PubChem (CID 88786372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).