2-amino-1-methyl-3,7-dihydro-2H-purine-6-thione

C6H9N5S — CID 165365722

IUPAC2-amino-1-methyl-3,7-dihydro-2H-purine-6-thione
SMILESCN1C(=S)c2[nH]cnc2NC1N
InChIInChI=1S/C6H9N5S/c1-11-5(12)3-4(9-2-8-3)10-6(11)7/h2,6,10H,7H2,1H3,(H,8,9)
InChIKeyAGCBAXQGWNTZMA-UHFFFAOYSA-N
MW183.24 g/mol
LogP-0.32
Rot. Bonds

About 2-amino-1-methyl-3,7-dihydro-2H-purine-6-thione

2-amino-1-methyl-3,7-dihydro-2H-purine-6-thione (PubChem CID 165365722) has the molecular formula C6H9N5S and a molecular weight of 183.24 g/mol. Its IUPAC name is 2-amino-1-methyl-3,7-dihydro-2H-purine-6-thione.

Molecular Properties

Compound Name2-amino-1-methyl-3,7-dihydro-2H-purine-6-thione
PubChem CID165365722
Molecular FormulaC6H9N5S
Molecular Weight183.24 g/mol
Exact Mass183.06
IUPAC Name2-amino-1-methyl-3,7-dihydro-2H-purine-6-thione
SMILESCN1C(=S)c2[nH]cnc2NC1N
InChIInChI=1S/C6H9N5S/c1-11-5(12)3-4(9-2-8-3)10-6(11)7/h2,6,10H,7H2,1H3,(H,8,9)
InChIKeyAGCBAXQGWNTZMA-UHFFFAOYSA-N
XLogP-0.32
TPSA69.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.24
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-Mercaptopurine
CID 667490
Thioguanine
CID 2723601
6-Mercaptopurine Monohydrate
CID 2724350
3-Methyladenine
CID 135398661
6-Thioxanthine
CID 1268107
3,9-Dihydro-1H-purine-2,6-dithione
CID 1268252
9-Ethyl-6-mercaptopurine
CID 3032484
1-Methylthioguanine
CID 3032391
6-Mercapto-9-methylpurine
CID 3034000
1-Methyl-6-thiopurine
CID 3614737
1-Methyladenine
CID 135398646
6-Mercaptopurine 3-oxide
CID 3032298

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-methyl-3,7-dihydro-2H-purine-6-thione?
The IUPAC name of 2-amino-1-methyl-3,7-dihydro-2H-purine-6-thione (CID 165365722) is 2-amino-1-methyl-3,7-dihydro-2H-purine-6-thione.
What is the SMILES notation for 2-amino-1-methyl-3,7-dihydro-2H-purine-6-thione?
The canonical SMILES for 2-amino-1-methyl-3,7-dihydro-2H-purine-6-thione is CN1C(=S)c2[nH]cnc2NC1N.
What is the InChIKey of 2-amino-1-methyl-3,7-dihydro-2H-purine-6-thione?
The InChIKey is AGCBAXQGWNTZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N5S/c1-11-5(12)3-4(9-2-8-3)10-6(11)7/h2,6,10H,7H2,1H3,(H,8,9).
What are the key properties of 2-amino-1-methyl-3,7-dihydro-2H-purine-6-thione?
2-amino-1-methyl-3,7-dihydro-2H-purine-6-thione has a molecular weight of 183.24 g/mol, XLogP of -0.32, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-methyl-3,7-dihydro-2H-purine-6-thione is sourced from PubChem (CID 165365722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).