8-cyclopropyl-1-methyl-3,7-dihydropurine-2,6-dithione

C9H10N4S2 — CID 140969342

IUPAC8-cyclopropyl-1-methyl-3,7-dihydropurine-2,6-dithione
SMILESCn1c(=S)[nH]c2nc(C3CC3)[nH]c2c1=S
InChIInChI=1S/C9H10N4S2/c1-13-8(14)5-7(12-9(13)15)11-6(10-5)4-2-3-4/h4H,2-3H2,1H3,(H,10,11)(H,12,15)
InChIKeyVKBQKOCVMYPOGN-UHFFFAOYSA-N
MW238.34 g/mol
LogP2.57
Rot. Bonds1

About 8-cyclopropyl-1-methyl-3,7-dihydropurine-2,6-dithione

8-cyclopropyl-1-methyl-3,7-dihydropurine-2,6-dithione (PubChem CID 140969342) has the molecular formula C9H10N4S2 and a molecular weight of 238.34 g/mol. Its IUPAC name is 8-cyclopropyl-1-methyl-3,7-dihydropurine-2,6-dithione.

Molecular Properties

Compound Name8-cyclopropyl-1-methyl-3,7-dihydropurine-2,6-dithione
PubChem CID140969342
Molecular FormulaC9H10N4S2
Molecular Weight238.34 g/mol
Exact Mass238.03
IUPAC Name8-cyclopropyl-1-methyl-3,7-dihydropurine-2,6-dithione
SMILESCn1c(=S)[nH]c2nc(C3CC3)[nH]c2c1=S
InChIInChI=1S/C9H10N4S2/c1-13-8(14)5-7(12-9(13)15)11-6(10-5)4-2-3-4/h4H,2-3H2,1H3,(H,10,11)(H,12,15)
InChIKeyVKBQKOCVMYPOGN-UHFFFAOYSA-N
XLogP2.57
TPSA49.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.34
LogP ≤ 52.57
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 8-cyclopropyl-1-methyl-3,7-dihydropurine-2,6-dithione?
The IUPAC name of 8-cyclopropyl-1-methyl-3,7-dihydropurine-2,6-dithione (CID 140969342) is 8-cyclopropyl-1-methyl-3,7-dihydropurine-2,6-dithione.
What is the SMILES notation for 8-cyclopropyl-1-methyl-3,7-dihydropurine-2,6-dithione?
The canonical SMILES for 8-cyclopropyl-1-methyl-3,7-dihydropurine-2,6-dithione is Cn1c(=S)[nH]c2nc(C3CC3)[nH]c2c1=S.
What is the InChIKey of 8-cyclopropyl-1-methyl-3,7-dihydropurine-2,6-dithione?
The InChIKey is VKBQKOCVMYPOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4S2/c1-13-8(14)5-7(12-9(13)15)11-6(10-5)4-2-3-4/h4H,2-3H2,1H3,(H,10,11)(H,12,15).
What are the key properties of 8-cyclopropyl-1-methyl-3,7-dihydropurine-2,6-dithione?
8-cyclopropyl-1-methyl-3,7-dihydropurine-2,6-dithione has a molecular weight of 238.34 g/mol, XLogP of 2.57, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopropyl-1-methyl-3,7-dihydropurine-2,6-dithione is sourced from PubChem (CID 140969342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).