6-amino-9-benzyl-8-methyl-1H-purine-2-thione

C13H13N5S — CID 90376874

IUPAC6-amino-9-benzyl-8-methyl-1H-purine-2-thione
SMILESCc1nc2c(N)[nH]c(=S)nc2n1Cc1ccccc1
InChIInChI=1S/C13H13N5S/c1-8-15-10-11(14)16-13(19)17-12(10)18(8)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H3,14,16,17,19)
InChIKeyIRHDGIZPUBLPQS-UHFFFAOYSA-N
MW271.35 g/mol
LogP2.43
Rot. Bonds2

About 6-amino-9-benzyl-8-methyl-1H-purine-2-thione

6-amino-9-benzyl-8-methyl-1H-purine-2-thione (PubChem CID 90376874) has the molecular formula C13H13N5S and a molecular weight of 271.35 g/mol. Its IUPAC name is 6-amino-9-benzyl-8-methyl-1H-purine-2-thione.

Molecular Properties

Compound Name6-amino-9-benzyl-8-methyl-1H-purine-2-thione
PubChem CID90376874
Molecular FormulaC13H13N5S
Molecular Weight271.35 g/mol
Exact Mass271.09
IUPAC Name6-amino-9-benzyl-8-methyl-1H-purine-2-thione
SMILESCc1nc2c(N)[nH]c(=S)nc2n1Cc1ccccc1
InChIInChI=1S/C13H13N5S/c1-8-15-10-11(14)16-13(19)17-12(10)18(8)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H3,14,16,17,19)
InChIKeyIRHDGIZPUBLPQS-UHFFFAOYSA-N
XLogP2.43
TPSA72.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 52.43
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

1-benzyl-2,4-dimethylbenzimidazole
CID 14933027
9-benzyl-1,8-dimethyl-3H-purine-2,6-dione
CID 662013
3-benzyl-5-tert-butyl-2-methylimidazol-4-amine
CID 62225821
5-benzyl-6-ethyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione
CID 72710521
4-amino-7-benzyl-2-sulfanylidene-3,5-dihydropyrrolo[2,3-d]pyrimidin-6-one
CID 148961154
3-benzyl-2-methyl-5-pentan-3-ylimidazol-4-amine
CID 55048678
9-benzyl-8-methyl-1-propan-2-yl-3H-purine-2,6-dione
CID 10614021
1-benzyl-4,6-dimethylbenzimidazol-2-amine
CID 91671833
2-(5-amino-3-benzyl-2-methylimidazol-4-yl)acetonitrile
CID 98009878
3-benzyl-6-chloro-2-methylimidazo[4,5-b]pyridine
CID 135336062
1,3-dibenzyl-6-methyl-1,3,5-triazine-2,4-dione
CID 118357157
1-benzyl-5,7-dimethyl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
CID 83381278

Frequently Asked Questions

What is the IUPAC name of 6-amino-9-benzyl-8-methyl-1H-purine-2-thione?
The IUPAC name of 6-amino-9-benzyl-8-methyl-1H-purine-2-thione (CID 90376874) is 6-amino-9-benzyl-8-methyl-1H-purine-2-thione.
What is the SMILES notation for 6-amino-9-benzyl-8-methyl-1H-purine-2-thione?
The canonical SMILES for 6-amino-9-benzyl-8-methyl-1H-purine-2-thione is Cc1nc2c(N)[nH]c(=S)nc2n1Cc1ccccc1.
What is the InChIKey of 6-amino-9-benzyl-8-methyl-1H-purine-2-thione?
The InChIKey is IRHDGIZPUBLPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5S/c1-8-15-10-11(14)16-13(19)17-12(10)18(8)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H3,14,16,17,19).
What are the key properties of 6-amino-9-benzyl-8-methyl-1H-purine-2-thione?
6-amino-9-benzyl-8-methyl-1H-purine-2-thione has a molecular weight of 271.35 g/mol, XLogP of 2.43, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-benzyl-8-methyl-1H-purine-2-thione is sourced from PubChem (CID 90376874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).