1-methyl-8,9-dihydro-7H-purine-2-thione

C6H8N4S — CID 137167524

IUPAC1-methyl-8,9-dihydro-7H-purine-2-thione
SMILESCn1cc2c(nc1=S)NCN2
InChIInChI=1S/C6H8N4S/c1-10-2-4-5(8-3-7-4)9-6(10)11/h2,7H,3H2,1H3,(H,8,9,11)
InChIKeyHJMBFWFDPSINQX-UHFFFAOYSA-N
MW168.22 g/mol
LogP0.94
Rot. Bonds

About 1-methyl-8,9-dihydro-7H-purine-2-thione

1-methyl-8,9-dihydro-7H-purine-2-thione (PubChem CID 137167524) has the molecular formula C6H8N4S and a molecular weight of 168.22 g/mol. Its IUPAC name is 1-methyl-8,9-dihydro-7H-purine-2-thione.

Molecular Properties

Compound Name1-methyl-8,9-dihydro-7H-purine-2-thione
PubChem CID137167524
Molecular FormulaC6H8N4S
Molecular Weight168.22 g/mol
Exact Mass168.05
IUPAC Name1-methyl-8,9-dihydro-7H-purine-2-thione
SMILESCn1cc2c(nc1=S)NCN2
InChIInChI=1S/C6H8N4S/c1-10-2-4-5(8-3-7-4)9-6(10)11/h2,7H,3H2,1H3,(H,8,9,11)
InChIKeyHJMBFWFDPSINQX-UHFFFAOYSA-N
XLogP0.94
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.22
LogP ≤ 50.94
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 1-methyl-8,9-dihydro-7H-purine-2-thione?
The IUPAC name of 1-methyl-8,9-dihydro-7H-purine-2-thione (CID 137167524) is 1-methyl-8,9-dihydro-7H-purine-2-thione.
What is the SMILES notation for 1-methyl-8,9-dihydro-7H-purine-2-thione?
The canonical SMILES for 1-methyl-8,9-dihydro-7H-purine-2-thione is Cn1cc2c(nc1=S)NCN2.
What is the InChIKey of 1-methyl-8,9-dihydro-7H-purine-2-thione?
The InChIKey is HJMBFWFDPSINQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N4S/c1-10-2-4-5(8-3-7-4)9-6(10)11/h2,7H,3H2,1H3,(H,8,9,11).
What are the key properties of 1-methyl-8,9-dihydro-7H-purine-2-thione?
1-methyl-8,9-dihydro-7H-purine-2-thione has a molecular weight of 168.22 g/mol, XLogP of 0.94, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-8,9-dihydro-7H-purine-2-thione is sourced from PubChem (CID 137167524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).