8-methyl-3,7-dihydropurine-2-thione

C6H6N4S — CID 12872083

IUPAC8-methyl-3,7-dihydropurine-2-thione
SMILESCc1nc2[nH]c(=S)ncc2[nH]1
InChIInChI=1S/C6H6N4S/c1-3-8-4-2-7-6(11)10-5(4)9-3/h2H,1H3,(H2,7,8,9,10,11)
InChIKeyAVKFWUHHDGGLRN-UHFFFAOYSA-N
MW166.21 g/mol
LogP1.32
Rot. Bonds

About 8-methyl-3,7-dihydropurine-2-thione

8-methyl-3,7-dihydropurine-2-thione (PubChem CID 12872083) has the molecular formula C6H6N4S and a molecular weight of 166.21 g/mol. Its IUPAC name is 8-methyl-3,7-dihydropurine-2-thione.

Molecular Properties

Compound Name8-methyl-3,7-dihydropurine-2-thione
PubChem CID12872083
Molecular FormulaC6H6N4S
Molecular Weight166.21 g/mol
Exact Mass166.03
IUPAC Name8-methyl-3,7-dihydropurine-2-thione
SMILESCc1nc2[nH]c(=S)ncc2[nH]1
InChIInChI=1S/C6H6N4S/c1-3-8-4-2-7-6(11)10-5(4)9-3/h2H,1H3,(H2,7,8,9,10,11)
InChIKeyAVKFWUHHDGGLRN-UHFFFAOYSA-N
XLogP1.32
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.21
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 8-methyl-3,7-dihydropurine-2-thione?
The IUPAC name of 8-methyl-3,7-dihydropurine-2-thione (CID 12872083) is 8-methyl-3,7-dihydropurine-2-thione.
What is the SMILES notation for 8-methyl-3,7-dihydropurine-2-thione?
The canonical SMILES for 8-methyl-3,7-dihydropurine-2-thione is Cc1nc2[nH]c(=S)ncc2[nH]1.
What is the InChIKey of 8-methyl-3,7-dihydropurine-2-thione?
The InChIKey is AVKFWUHHDGGLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4S/c1-3-8-4-2-7-6(11)10-5(4)9-3/h2H,1H3,(H2,7,8,9,10,11).
What are the key properties of 8-methyl-3,7-dihydropurine-2-thione?
8-methyl-3,7-dihydropurine-2-thione has a molecular weight of 166.21 g/mol, XLogP of 1.32, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-3,7-dihydropurine-2-thione is sourced from PubChem (CID 12872083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).