3-(2-methylpropyl)-7H-purine-2,6-dithione

C9H12N4S2 — CID 11776453

IUPAC3-(2-methylpropyl)-7H-purine-2,6-dithione
SMILESCC(C)Cn1c(=S)[nH]c(=S)c2[nH]cnc21
InChIInChI=1S/C9H12N4S2/c1-5(2)3-13-7-6(10-4-11-7)8(14)12-9(13)15/h4-5H,3H2,1-2H3,(H,10,11)(H,12,14,15)
InChIKeyKDGNPNTWFNHLSX-UHFFFAOYSA-N
MW240.36 g/mol
LogP2.81
Rot. Bonds2

About 3-(2-methylpropyl)-7H-purine-2,6-dithione

3-(2-methylpropyl)-7H-purine-2,6-dithione (PubChem CID 11776453) has the molecular formula C9H12N4S2 and a molecular weight of 240.36 g/mol. Its IUPAC name is 3-(2-methylpropyl)-7H-purine-2,6-dithione.

Molecular Properties

Compound Name3-(2-methylpropyl)-7H-purine-2,6-dithione
PubChem CID11776453
Molecular FormulaC9H12N4S2
Molecular Weight240.36 g/mol
Exact Mass240.05
IUPAC Name3-(2-methylpropyl)-7H-purine-2,6-dithione
SMILESCC(C)Cn1c(=S)[nH]c(=S)c2[nH]cnc21
InChIInChI=1S/C9H12N4S2/c1-5(2)3-13-7-6(10-4-11-7)8(14)12-9(13)15/h4-5H,3H2,1-2H3,(H,10,11)(H,12,14,15)
InChIKeyKDGNPNTWFNHLSX-UHFFFAOYSA-N
XLogP2.81
TPSA49.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.36
LogP ≤ 52.81
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 3-(2-methylpropyl)-7H-purine-2,6-dithione?
The IUPAC name of 3-(2-methylpropyl)-7H-purine-2,6-dithione (CID 11776453) is 3-(2-methylpropyl)-7H-purine-2,6-dithione.
What is the SMILES notation for 3-(2-methylpropyl)-7H-purine-2,6-dithione?
The canonical SMILES for 3-(2-methylpropyl)-7H-purine-2,6-dithione is CC(C)Cn1c(=S)[nH]c(=S)c2[nH]cnc21.
What is the InChIKey of 3-(2-methylpropyl)-7H-purine-2,6-dithione?
The InChIKey is KDGNPNTWFNHLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4S2/c1-5(2)3-13-7-6(10-4-11-7)8(14)12-9(13)15/h4-5H,3H2,1-2H3,(H,10,11)(H,12,14,15).
What are the key properties of 3-(2-methylpropyl)-7H-purine-2,6-dithione?
3-(2-methylpropyl)-7H-purine-2,6-dithione has a molecular weight of 240.36 g/mol, XLogP of 2.81, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-7H-purine-2,6-dithione is sourced from PubChem (CID 11776453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).