2-amino-8-methyl-3,7-dihydropurine-6-thione

C6H7N5S — CID 3560854

IUPAC2-amino-8-methyl-3,7-dihydropurine-6-thione
SMILESCc1nc2[nH]c(N)nc(=S)c2[nH]1
InChIInChI=1S/C6H7N5S/c1-2-8-3-4(9-2)10-6(7)11-5(3)12/h1H3,(H4,7,8,9,10,11,12)
InChIKeyVFPBXHBKDUKYRE-UHFFFAOYSA-N
MW181.22 g/mol
LogP0.91
Rot. Bonds

About 2-amino-8-methyl-3,7-dihydropurine-6-thione

2-amino-8-methyl-3,7-dihydropurine-6-thione (PubChem CID 3560854) has the molecular formula C6H7N5S and a molecular weight of 181.22 g/mol. Its IUPAC name is 2-amino-8-methyl-3,7-dihydropurine-6-thione.

Molecular Properties

Compound Name2-amino-8-methyl-3,7-dihydropurine-6-thione
PubChem CID3560854
Molecular FormulaC6H7N5S
Molecular Weight181.22 g/mol
Exact Mass181.04
IUPAC Name2-amino-8-methyl-3,7-dihydropurine-6-thione
SMILESCc1nc2[nH]c(N)nc(=S)c2[nH]1
InChIInChI=1S/C6H7N5S/c1-2-8-3-4(9-2)10-6(7)11-5(3)12/h1H3,(H4,7,8,9,10,11,12)
InChIKeyVFPBXHBKDUKYRE-UHFFFAOYSA-N
XLogP0.91
TPSA83.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.22
LogP ≤ 50.91
H-Bond Donors ≤ 53
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 2-amino-8-methyl-3,7-dihydropurine-6-thione?
The IUPAC name of 2-amino-8-methyl-3,7-dihydropurine-6-thione (CID 3560854) is 2-amino-8-methyl-3,7-dihydropurine-6-thione.
What is the SMILES notation for 2-amino-8-methyl-3,7-dihydropurine-6-thione?
The canonical SMILES for 2-amino-8-methyl-3,7-dihydropurine-6-thione is Cc1nc2[nH]c(N)nc(=S)c2[nH]1.
What is the InChIKey of 2-amino-8-methyl-3,7-dihydropurine-6-thione?
The InChIKey is VFPBXHBKDUKYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N5S/c1-2-8-3-4(9-2)10-6(7)11-5(3)12/h1H3,(H4,7,8,9,10,11,12).
What are the key properties of 2-amino-8-methyl-3,7-dihydropurine-6-thione?
2-amino-8-methyl-3,7-dihydropurine-6-thione has a molecular weight of 181.22 g/mol, XLogP of 0.91, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-methyl-3,7-dihydropurine-6-thione is sourced from PubChem (CID 3560854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).