7-methyl-3H-purine-6-thione

C6H6N4S — CID 3034139

IUPAC7-methyl-3H-purine-6-thione
SMILESCn1cnc2[nH]cnc(=S)c21
InChIInChI=1S/C6H6N4S/c1-10-3-9-5-4(10)6(11)8-2-7-5/h2-3H,1H3,(H,7,8,11)
InChIKeyFBGNWVFKAYFTRV-UHFFFAOYSA-N
MW166.21 g/mol
LogP1.03
Rot. Bonds

About 7-methyl-3H-purine-6-thione

7-methyl-3H-purine-6-thione (PubChem CID 3034139) has the molecular formula C6H6N4S and a molecular weight of 166.21 g/mol. Its IUPAC name is 7-methyl-3H-purine-6-thione.

Molecular Properties

Compound Name7-methyl-3H-purine-6-thione
PubChem CID3034139
Molecular FormulaC6H6N4S
Molecular Weight166.21 g/mol
Exact Mass166.03
IUPAC Name7-methyl-3H-purine-6-thione
SMILESCn1cnc2[nH]cnc(=S)c21
InChIInChI=1S/C6H6N4S/c1-10-3-9-5-4(10)6(11)8-2-7-5/h2-3H,1H3,(H,7,8,11)
InChIKeyFBGNWVFKAYFTRV-UHFFFAOYSA-N
XLogP1.03
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.21
LogP ≤ 51.03
H-Bond Donors ≤ 51
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 7-methyl-3H-purine-6-thione?
The IUPAC name of 7-methyl-3H-purine-6-thione (CID 3034139) is 7-methyl-3H-purine-6-thione.
What is the SMILES notation for 7-methyl-3H-purine-6-thione?
The canonical SMILES for 7-methyl-3H-purine-6-thione is Cn1cnc2[nH]cnc(=S)c21.
What is the InChIKey of 7-methyl-3H-purine-6-thione?
The InChIKey is FBGNWVFKAYFTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4S/c1-10-3-9-5-4(10)6(11)8-2-7-5/h2-3H,1H3,(H,7,8,11).
What are the key properties of 7-methyl-3H-purine-6-thione?
7-methyl-3H-purine-6-thione has a molecular weight of 166.21 g/mol, XLogP of 1.03, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3H-purine-6-thione is sourced from PubChem (CID 3034139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).