5-methyl-2-(7H-purin-6-yl)-1H-pyrazole-3-thione

C9H8N6S — CID 62409844

IUPAC5-methyl-2-(7H-purin-6-yl)-1H-pyrazole-3-thione
SMILESCc1cc(=S)n(-c2ncnc3nc[nH]c23)[nH]1
InChIInChI=1S/C9H8N6S/c1-5-2-6(16)15(14-5)9-7-8(11-3-10-7)12-4-13-9/h2-4,14H,1H3,(H,10,11,12,13)
InChIKeyZJURHAVCIISDBK-UHFFFAOYSA-N
MW232.27 g/mol
LogP1.51
Rot. Bonds1

About 5-methyl-2-(7H-purin-6-yl)-1H-pyrazole-3-thione

5-methyl-2-(7H-purin-6-yl)-1H-pyrazole-3-thione (PubChem CID 62409844) has the molecular formula C9H8N6S and a molecular weight of 232.27 g/mol. Its IUPAC name is 5-methyl-2-(7H-purin-6-yl)-1H-pyrazole-3-thione.

Molecular Properties

Compound Name5-methyl-2-(7H-purin-6-yl)-1H-pyrazole-3-thione
PubChem CID62409844
Molecular FormulaC9H8N6S
Molecular Weight232.27 g/mol
Exact Mass232.05
IUPAC Name5-methyl-2-(7H-purin-6-yl)-1H-pyrazole-3-thione
SMILESCc1cc(=S)n(-c2ncnc3nc[nH]c23)[nH]1
InChIInChI=1S/C9H8N6S/c1-5-2-6(16)15(14-5)9-7-8(11-3-10-7)12-4-13-9/h2-4,14H,1H3,(H,10,11,12,13)
InChIKeyZJURHAVCIISDBK-UHFFFAOYSA-N
XLogP1.51
TPSA75.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.27
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-tert-butyl-2-(7H-purin-6-yl)-1H-pyrazol-3-one
CID 66022951
4-amino-5-ethyl-2-(7H-purin-6-yl)-1H-pyrazol-3-one
CID 103995179
4-amino-5-propyl-2-(7H-purin-6-yl)-1H-pyrazol-3-one
CID 103995176
5-methyl-1-(7H-purin-6-yl)pyrazol-3-amine
CID 62677725
4-amino-5-(methoxymethyl)-2-(7H-purin-6-yl)-1H-pyrazol-3-one
CID 103995180
5-methyl-1-(7H-purin-6-yl)-1,2,4-triazol-3-amine
CID 79521441
6-(2-methylpiperidin-1-yl)-7H-purine
CID 131955162
6-methyl-4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazine
CID 170739483
(2S,6R)-2,6-dimethyl-4-(7H-purin-6-yl)morpholine
CID 756697
(3aR,6aS)-2-methyl-5-(7H-purin-6-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione;formic acid
CID 154910539
butane;6-methyl-7H-purine;molecular hydrogen
CID 176672548
6-(3-methylpiperazin-1-yl)-7H-purine
CID 62479456

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(7H-purin-6-yl)-1H-pyrazole-3-thione?
The IUPAC name of 5-methyl-2-(7H-purin-6-yl)-1H-pyrazole-3-thione (CID 62409844) is 5-methyl-2-(7H-purin-6-yl)-1H-pyrazole-3-thione.
What is the SMILES notation for 5-methyl-2-(7H-purin-6-yl)-1H-pyrazole-3-thione?
The canonical SMILES for 5-methyl-2-(7H-purin-6-yl)-1H-pyrazole-3-thione is Cc1cc(=S)n(-c2ncnc3nc[nH]c23)[nH]1.
What is the InChIKey of 5-methyl-2-(7H-purin-6-yl)-1H-pyrazole-3-thione?
The InChIKey is ZJURHAVCIISDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N6S/c1-5-2-6(16)15(14-5)9-7-8(11-3-10-7)12-4-13-9/h2-4,14H,1H3,(H,10,11,12,13).
What are the key properties of 5-methyl-2-(7H-purin-6-yl)-1H-pyrazole-3-thione?
5-methyl-2-(7H-purin-6-yl)-1H-pyrazole-3-thione has a molecular weight of 232.27 g/mol, XLogP of 1.51, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(7H-purin-6-yl)-1H-pyrazole-3-thione is sourced from PubChem (CID 62409844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).