2-amino-9-propyl-3H-purine-6-thione

C8H11N5S — CID 3720751

IUPAC2-amino-9-propyl-3H-purine-6-thione
SMILESCCCn1cnc2c(=S)nc(N)[nH]c21
InChIInChI=1S/C8H11N5S/c1-2-3-13-4-10-5-6(13)11-8(9)12-7(5)14/h4H,2-3H2,1H3,(H3,9,11,12,14)
InChIKeyFNLDZYSLFKUVPO-UHFFFAOYSA-N
MW209.28 g/mol
LogP1.48
Rot. Bonds2

About 2-amino-9-propyl-3H-purine-6-thione

2-amino-9-propyl-3H-purine-6-thione (PubChem CID 3720751) has the molecular formula C8H11N5S and a molecular weight of 209.28 g/mol. Its IUPAC name is 2-amino-9-propyl-3H-purine-6-thione.

Molecular Properties

Compound Name2-amino-9-propyl-3H-purine-6-thione
PubChem CID3720751
Molecular FormulaC8H11N5S
Molecular Weight209.28 g/mol
Exact Mass209.07
IUPAC Name2-amino-9-propyl-3H-purine-6-thione
SMILESCCCn1cnc2c(=S)nc(N)[nH]c21
InChIInChI=1S/C8H11N5S/c1-2-3-13-4-10-5-6(13)11-8(9)12-7(5)14/h4H,2-3H2,1H3,(H3,9,11,12,14)
InChIKeyFNLDZYSLFKUVPO-UHFFFAOYSA-N
XLogP1.48
TPSA72.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.28
LogP ≤ 51.48
H-Bond Donors ≤ 52
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 2-amino-9-propyl-3H-purine-6-thione?
The IUPAC name of 2-amino-9-propyl-3H-purine-6-thione (CID 3720751) is 2-amino-9-propyl-3H-purine-6-thione.
What is the SMILES notation for 2-amino-9-propyl-3H-purine-6-thione?
The canonical SMILES for 2-amino-9-propyl-3H-purine-6-thione is CCCn1cnc2c(=S)nc(N)[nH]c21.
What is the InChIKey of 2-amino-9-propyl-3H-purine-6-thione?
The InChIKey is FNLDZYSLFKUVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5S/c1-2-3-13-4-10-5-6(13)11-8(9)12-7(5)14/h4H,2-3H2,1H3,(H3,9,11,12,14).
What are the key properties of 2-amino-9-propyl-3H-purine-6-thione?
2-amino-9-propyl-3H-purine-6-thione has a molecular weight of 209.28 g/mol, XLogP of 1.48, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-propyl-3H-purine-6-thione is sourced from PubChem (CID 3720751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).