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

C9H13N5S — CID 3034500

IUPAC2-amino-9-butyl-3H-purine-6-thione
SMILESCCCCn1cnc2c(=S)nc(N)[nH]c21
InChIInChI=1S/C9H13N5S/c1-2-3-4-14-5-11-6-7(14)12-9(10)13-8(6)15/h5H,2-4H2,1H3,(H3,10,12,13,15)
InChIKeyRNDPRLLVMLFXLY-UHFFFAOYSA-N
MW223.30 g/mol
LogP1.87
Rot. Bonds3

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

2-amino-9-butyl-3H-purine-6-thione (PubChem CID 3034500) has the molecular formula C9H13N5S and a molecular weight of 223.30 g/mol. Its IUPAC name is 2-amino-9-butyl-3H-purine-6-thione.

Molecular Properties

Compound Name2-amino-9-butyl-3H-purine-6-thione
PubChem CID3034500
Molecular FormulaC9H13N5S
Molecular Weight223.30 g/mol
Exact Mass223.09
IUPAC Name2-amino-9-butyl-3H-purine-6-thione
SMILESCCCCn1cnc2c(=S)nc(N)[nH]c21
InChIInChI=1S/C9H13N5S/c1-2-3-4-14-5-11-6-7(14)12-9(10)13-8(6)15/h5H,2-4H2,1H3,(H3,10,12,13,15)
InChIKeyRNDPRLLVMLFXLY-UHFFFAOYSA-N
XLogP1.87
TPSA72.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-amino-9-butyl-3H-purine-6-thione 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 2-amino-9-butyl-3H-purine-6-thione?
The IUPAC name of 2-amino-9-butyl-3H-purine-6-thione (CID 3034500) is 2-amino-9-butyl-3H-purine-6-thione.
What is the SMILES notation for 2-amino-9-butyl-3H-purine-6-thione?
The canonical SMILES for 2-amino-9-butyl-3H-purine-6-thione is CCCCn1cnc2c(=S)nc(N)[nH]c21.
What is the InChIKey of 2-amino-9-butyl-3H-purine-6-thione?
The InChIKey is RNDPRLLVMLFXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5S/c1-2-3-4-14-5-11-6-7(14)12-9(10)13-8(6)15/h5H,2-4H2,1H3,(H3,10,12,13,15).
What are the key properties of 2-amino-9-butyl-3H-purine-6-thione?
2-amino-9-butyl-3H-purine-6-thione has a molecular weight of 223.30 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-butyl-3H-purine-6-thione is sourced from PubChem (CID 3034500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).