2-amino-1-methyl-7H-purine-6-thione

C6H7N5S — CID 3032391

IUPAC2-amino-1-methyl-7H-purine-6-thione
SMILESCn1c(N)nc2nc[nH]c2c1=S
InChIInChI=1S/C6H7N5S/c1-11-5(12)3-4(9-2-8-3)10-6(11)7/h2H,1H3,(H2,7,10)(H,8,9)
InChIKeyFBUTXZSKZCQABC-UHFFFAOYSA-N
MW181.22 g/mol
LogP0.61
Rot. Bonds

About 2-amino-1-methyl-7H-purine-6-thione

2-amino-1-methyl-7H-purine-6-thione (PubChem CID 3032391) has the molecular formula C6H7N5S and a molecular weight of 181.22 g/mol. Its IUPAC name is 2-amino-1-methyl-7H-purine-6-thione.

Molecular Properties

Compound Name2-amino-1-methyl-7H-purine-6-thione
PubChem CID3032391
Molecular FormulaC6H7N5S
Molecular Weight181.22 g/mol
Exact Mass181.04
IUPAC Name2-amino-1-methyl-7H-purine-6-thione
SMILESCn1c(N)nc2nc[nH]c2c1=S
InChIInChI=1S/C6H7N5S/c1-11-5(12)3-4(9-2-8-3)10-6(11)7/h2H,1H3,(H2,7,10)(H,8,9)
InChIKeyFBUTXZSKZCQABC-UHFFFAOYSA-N
XLogP0.61
TPSA72.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.22
LogP ≤ 50.61
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 2-amino-1-methyl-7H-purine-6-thione?
The IUPAC name of 2-amino-1-methyl-7H-purine-6-thione (CID 3032391) is 2-amino-1-methyl-7H-purine-6-thione.
What is the SMILES notation for 2-amino-1-methyl-7H-purine-6-thione?
The canonical SMILES for 2-amino-1-methyl-7H-purine-6-thione is Cn1c(N)nc2nc[nH]c2c1=S.
What is the InChIKey of 2-amino-1-methyl-7H-purine-6-thione?
The InChIKey is FBUTXZSKZCQABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N5S/c1-11-5(12)3-4(9-2-8-3)10-6(11)7/h2H,1H3,(H2,7,10)(H,8,9).
What are the key properties of 2-amino-1-methyl-7H-purine-6-thione?
2-amino-1-methyl-7H-purine-6-thione has a molecular weight of 181.22 g/mol, XLogP of 0.61, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-methyl-7H-purine-6-thione is sourced from PubChem (CID 3032391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).