9-(piperidin-1-ium-1-ylmethyl)-3H-purine-6-thione

C11H16N5S+ — CID 3433985

IUPAC9-(piperidin-1-ium-1-ylmethyl)-3H-purine-6-thione
SMILESS=c1nc[nH]c2c1ncn2C[NH+]1CCCCC1
InChIInChI=1S/C11H15N5S/c17-11-9-10(12-6-13-11)16(7-14-9)8-15-4-2-1-3-5-15/h6-7H,1-5,8H2,(H,12,13,17)/p+1
InChIKeyJSSLMMRNHVEVHL-UHFFFAOYSA-O
MW250.35 g/mol
LogP0.52
Rot. Bonds2

About 9-(piperidin-1-ium-1-ylmethyl)-3H-purine-6-thione

9-(piperidin-1-ium-1-ylmethyl)-3H-purine-6-thione (PubChem CID 3433985) has the molecular formula C11H16N5S+ and a molecular weight of 250.35 g/mol. Its IUPAC name is 9-(piperidin-1-ium-1-ylmethyl)-3H-purine-6-thione.

Molecular Properties

Compound Name9-(piperidin-1-ium-1-ylmethyl)-3H-purine-6-thione
PubChem CID3433985
Molecular FormulaC11H16N5S+
Molecular Weight250.35 g/mol
Exact Mass250.11
IUPAC Name9-(piperidin-1-ium-1-ylmethyl)-3H-purine-6-thione
SMILESS=c1nc[nH]c2c1ncn2C[NH+]1CCCCC1
InChIInChI=1S/C11H15N5S/c17-11-9-10(12-6-13-11)16(7-14-9)8-15-4-2-1-3-5-15/h6-7H,1-5,8H2,(H,12,13,17)/p+1
InChIKeyJSSLMMRNHVEVHL-UHFFFAOYSA-O
XLogP0.52
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 50.52
H-Bond Donors ≤ 52
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-(piperidin-1-ium-1-ylmethyl)-3H-purine-6-thione?
The IUPAC name of 9-(piperidin-1-ium-1-ylmethyl)-3H-purine-6-thione (CID 3433985) is 9-(piperidin-1-ium-1-ylmethyl)-3H-purine-6-thione.
What is the SMILES notation for 9-(piperidin-1-ium-1-ylmethyl)-3H-purine-6-thione?
The canonical SMILES for 9-(piperidin-1-ium-1-ylmethyl)-3H-purine-6-thione is S=c1nc[nH]c2c1ncn2C[NH+]1CCCCC1.
What is the InChIKey of 9-(piperidin-1-ium-1-ylmethyl)-3H-purine-6-thione?
The InChIKey is JSSLMMRNHVEVHL-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H15N5S/c17-11-9-10(12-6-13-11)16(7-14-9)8-15-4-2-1-3-5-15/h6-7H,1-5,8H2,(H,12,13,17)/p+1.
What are the key properties of 9-(piperidin-1-ium-1-ylmethyl)-3H-purine-6-thione?
9-(piperidin-1-ium-1-ylmethyl)-3H-purine-6-thione has a molecular weight of 250.35 g/mol, XLogP of 0.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(piperidin-1-ium-1-ylmethyl)-3H-purine-6-thione is sourced from PubChem (CID 3433985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).