2-methyl-7,9-dihydropurine-8-thione

C6H6N4S — CID 6451228

IUPAC2-methyl-7,9-dihydropurine-8-thione
SMILESCc1ncc2[nH]c(=S)[nH]c2n1
InChIInChI=1S/C6H6N4S/c1-3-7-2-4-5(8-3)10-6(11)9-4/h2H,1H3,(H2,7,8,9,10,11)
InChIKeyQSFLEZMDDLWDPH-UHFFFAOYSA-N
MW166.21 g/mol
LogP1.32
Rot. Bonds

About 2-methyl-7,9-dihydropurine-8-thione

2-methyl-7,9-dihydropurine-8-thione (PubChem CID 6451228) has the molecular formula C6H6N4S and a molecular weight of 166.21 g/mol. Its IUPAC name is 2-methyl-7,9-dihydropurine-8-thione.

Molecular Properties

Compound Name2-methyl-7,9-dihydropurine-8-thione
PubChem CID6451228
Molecular FormulaC6H6N4S
Molecular Weight166.21 g/mol
Exact Mass166.03
IUPAC Name2-methyl-7,9-dihydropurine-8-thione
SMILESCc1ncc2[nH]c(=S)[nH]c2n1
InChIInChI=1S/C6H6N4S/c1-3-7-2-4-5(8-3)10-6(11)9-4/h2H,1H3,(H2,7,8,9,10,11)
InChIKeyQSFLEZMDDLWDPH-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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Related Compounds

6-Amino-7,9-dihydro-8H-purine-8-thione
CID 5354970
7H-Purin-8-ol
CID 229771
7H-Purine-8-thiol
CID 4265275
8-Oxo-7,8-dihydrodeoxyguanine
CID 5356758
2-chloro-9H-purin-8-yl hydrosulfide
CID 5355349
2-Methylpyrimidin-5-amine
CID 295764
N4-methylpyrimidine-4,5-diamine
CID 12523164
4-N-(propan-2-yl)pyrimidine-4,5-diamine
CID 21820835
9-Methyl-8-thioxopurine
CID 5191903
pteridine-7(8H)-thione
CID 12932793
7-Methyl-1H-purin-8(7H)-one
CID 23422302
9-methyl-7H-purin-8(9H)-one
CID 23422303

Frequently Asked Questions

What is the IUPAC name of 2-methyl-7,9-dihydropurine-8-thione?
The IUPAC name of 2-methyl-7,9-dihydropurine-8-thione (CID 6451228) is 2-methyl-7,9-dihydropurine-8-thione.
What is the SMILES notation for 2-methyl-7,9-dihydropurine-8-thione?
The canonical SMILES for 2-methyl-7,9-dihydropurine-8-thione is Cc1ncc2[nH]c(=S)[nH]c2n1.
What is the InChIKey of 2-methyl-7,9-dihydropurine-8-thione?
The InChIKey is QSFLEZMDDLWDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4S/c1-3-7-2-4-5(8-3)10-6(11)9-4/h2H,1H3,(H2,7,8,9,10,11).
What are the key properties of 2-methyl-7,9-dihydropurine-8-thione?
2-methyl-7,9-dihydropurine-8-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 2-methyl-7,9-dihydropurine-8-thione is sourced from PubChem (CID 6451228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).