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

C8H8N4S2 — CID 140997962

IUPAC1-cyclopropyl-3,7-dihydropurine-2,6-dithione
SMILESS=c1[nH]c2nc[nH]c2c(=S)n1C1CC1
InChIInChI=1S/C8H8N4S2/c13-7-5-6(10-3-9-5)11-8(14)12(7)4-1-2-4/h3-4H,1-2H2,(H,9,10)(H,11,14)
InChIKeyOVBQAWLMOLBJPN-UHFFFAOYSA-N
MW224.31 g/mol
LogP2.49
Rot. Bonds1

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

1-cyclopropyl-3,7-dihydropurine-2,6-dithione (PubChem CID 140997962) has the molecular formula C8H8N4S2 and a molecular weight of 224.31 g/mol. Its IUPAC name is 1-cyclopropyl-3,7-dihydropurine-2,6-dithione.

Molecular Properties

Compound Name1-cyclopropyl-3,7-dihydropurine-2,6-dithione
PubChem CID140997962
Molecular FormulaC8H8N4S2
Molecular Weight224.31 g/mol
Exact Mass224.02
IUPAC Name1-cyclopropyl-3,7-dihydropurine-2,6-dithione
SMILESS=c1[nH]c2nc[nH]c2c(=S)n1C1CC1
InChIInChI=1S/C8H8N4S2/c13-7-5-6(10-3-9-5)11-8(14)12(7)4-1-2-4/h3-4H,1-2H2,(H,9,10)(H,11,14)
InChIKeyOVBQAWLMOLBJPN-UHFFFAOYSA-N
XLogP2.49
TPSA49.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-cyclopropyl-3,7-dihydropurine-2,6-dithione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3,7-dihydropurine-2,6-dithione?
The IUPAC name of 1-cyclopropyl-3,7-dihydropurine-2,6-dithione (CID 140997962) is 1-cyclopropyl-3,7-dihydropurine-2,6-dithione.
What is the SMILES notation for 1-cyclopropyl-3,7-dihydropurine-2,6-dithione?
The canonical SMILES for 1-cyclopropyl-3,7-dihydropurine-2,6-dithione is S=c1[nH]c2nc[nH]c2c(=S)n1C1CC1.
What is the InChIKey of 1-cyclopropyl-3,7-dihydropurine-2,6-dithione?
The InChIKey is OVBQAWLMOLBJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4S2/c13-7-5-6(10-3-9-5)11-8(14)12(7)4-1-2-4/h3-4H,1-2H2,(H,9,10)(H,11,14).
What are the key properties of 1-cyclopropyl-3,7-dihydropurine-2,6-dithione?
1-cyclopropyl-3,7-dihydropurine-2,6-dithione has a molecular weight of 224.31 g/mol, XLogP of 2.49, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3,7-dihydropurine-2,6-dithione is sourced from PubChem (CID 140997962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).