9-ethyl-3H-purine-6-thione

C7H8N4S — CID 3032484

IUPAC9-ethyl-3H-purine-6-thione
SMILESCCn1cnc2c(=S)nc[nH]c21
InChIInChI=1S/C7H8N4S/c1-2-11-4-10-5-6(11)8-3-9-7(5)12/h3-4H,2H2,1H3,(H,8,9,12)
InChIKeyAPDNCRBSYUOIKC-UHFFFAOYSA-N
MW180.24 g/mol
LogP1.51
Rot. Bonds1

About 9-ethyl-3H-purine-6-thione

9-ethyl-3H-purine-6-thione (PubChem CID 3032484) has the molecular formula C7H8N4S and a molecular weight of 180.24 g/mol. Its IUPAC name is 9-ethyl-3H-purine-6-thione.

Molecular Properties

Compound Name9-ethyl-3H-purine-6-thione
PubChem CID3032484
Molecular FormulaC7H8N4S
Molecular Weight180.24 g/mol
Exact Mass180.05
IUPAC Name9-ethyl-3H-purine-6-thione
SMILESCCn1cnc2c(=S)nc[nH]c21
InChIInChI=1S/C7H8N4S/c1-2-11-4-10-5-6(11)8-3-9-7(5)12/h3-4H,2H2,1H3,(H,8,9,12)
InChIKeyAPDNCRBSYUOIKC-UHFFFAOYSA-N
XLogP1.51
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.24
LogP ≤ 51.51
H-Bond Donors ≤ 51
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 9-ethyl-3H-purine-6-thione?
The IUPAC name of 9-ethyl-3H-purine-6-thione (CID 3032484) is 9-ethyl-3H-purine-6-thione.
What is the SMILES notation for 9-ethyl-3H-purine-6-thione?
The canonical SMILES for 9-ethyl-3H-purine-6-thione is CCn1cnc2c(=S)nc[nH]c21.
What is the InChIKey of 9-ethyl-3H-purine-6-thione?
The InChIKey is APDNCRBSYUOIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4S/c1-2-11-4-10-5-6(11)8-3-9-7(5)12/h3-4H,2H2,1H3,(H,8,9,12).
What are the key properties of 9-ethyl-3H-purine-6-thione?
9-ethyl-3H-purine-6-thione has a molecular weight of 180.24 g/mol, XLogP of 1.51, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-3H-purine-6-thione is sourced from PubChem (CID 3032484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).