6-amino-9-propyl-7H-purine-8-thione

C8H11N5S — CID 102232826

IUPAC6-amino-9-propyl-7H-purine-8-thione
SMILESCCCn1c(=S)[nH]c2c(N)ncnc21
InChIInChI=1S/C8H11N5S/c1-2-3-13-7-5(12-8(13)14)6(9)10-4-11-7/h4H,2-3H2,1H3,(H,12,14)(H2,9,10,11)
InChIKeyJWLCGVKYHPINJU-UHFFFAOYSA-N
MW209.28 g/mol
LogP1.48
Rot. Bonds2

About 6-amino-9-propyl-7H-purine-8-thione

6-amino-9-propyl-7H-purine-8-thione (PubChem CID 102232826) has the molecular formula C8H11N5S and a molecular weight of 209.28 g/mol. Its IUPAC name is 6-amino-9-propyl-7H-purine-8-thione.

Molecular Properties

Compound Name6-amino-9-propyl-7H-purine-8-thione
PubChem CID102232826
Molecular FormulaC8H11N5S
Molecular Weight209.28 g/mol
Exact Mass209.07
IUPAC Name6-amino-9-propyl-7H-purine-8-thione
SMILESCCCn1c(=S)[nH]c2c(N)ncnc21
InChIInChI=1S/C8H11N5S/c1-2-3-13-7-5(12-8(13)14)6(9)10-4-11-7/h4H,2-3H2,1H3,(H,12,14)(H2,9,10,11)
InChIKeyJWLCGVKYHPINJU-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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Related Compounds

6-Amino-7,9-dihydro-8H-purine-8-thione
CID 5354970
2,6-Diamino-9H-purine-8-thiol
CID 5355144
7H-Purine-8-thiol
CID 4265275
4-Amino-2-(dimethylamino)-7-pteridinethiol
CID 5409419
6-amino-9-butyl-7H-purin-8-one
CID 381115
6-Amino-8,9-dihydro-7H-purin-8-YL
CID 447200
7-Methyl-8,9-dihydro-7H-purin-6-ylamine
CID 21868318
7,9-Dihydro-6-methyl-8H-purine-8-thione
CID 5385950
6-Amino-N-methyl-9H-purine-9-carbothioamide
CID 71371806
6-amino-N-butylpurine-9-carbothioamide
CID 85914727
6-amino-9-[3-(4-ethylpiperazin-1-yl)propyl]-7H-purin-8-one
CID 155517386
Methylpurinethiol
CID 6451228

Frequently Asked Questions

What is the IUPAC name of 6-amino-9-propyl-7H-purine-8-thione?
The IUPAC name of 6-amino-9-propyl-7H-purine-8-thione (CID 102232826) is 6-amino-9-propyl-7H-purine-8-thione.
What is the SMILES notation for 6-amino-9-propyl-7H-purine-8-thione?
The canonical SMILES for 6-amino-9-propyl-7H-purine-8-thione is CCCn1c(=S)[nH]c2c(N)ncnc21.
What is the InChIKey of 6-amino-9-propyl-7H-purine-8-thione?
The InChIKey is JWLCGVKYHPINJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5S/c1-2-3-13-7-5(12-8(13)14)6(9)10-4-11-7/h4H,2-3H2,1H3,(H,12,14)(H2,9,10,11).
What are the key properties of 6-amino-9-propyl-7H-purine-8-thione?
6-amino-9-propyl-7H-purine-8-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 6-amino-9-propyl-7H-purine-8-thione is sourced from PubChem (CID 102232826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).