2-amino-9-cyclohexyl-3H-purine-6-thione

C11H15N5S — CID 4592159

IUPAC2-amino-9-cyclohexyl-3H-purine-6-thione
SMILESNc1nc(=S)c2ncn(C3CCCCC3)c2[nH]1
InChIInChI=1S/C11H15N5S/c12-11-14-9-8(10(17)15-11)13-6-16(9)7-4-2-1-3-5-7/h6-7H,1-5H2,(H3,12,14,15,17)
InChIKeyPKVXHQDYPCXSAD-UHFFFAOYSA-N
MW249.34 g/mol
LogP2.58
Rot. Bonds1

About 2-amino-9-cyclohexyl-3H-purine-6-thione

2-amino-9-cyclohexyl-3H-purine-6-thione (PubChem CID 4592159) has the molecular formula C11H15N5S and a molecular weight of 249.34 g/mol. Its IUPAC name is 2-amino-9-cyclohexyl-3H-purine-6-thione.

Molecular Properties

Compound Name2-amino-9-cyclohexyl-3H-purine-6-thione
PubChem CID4592159
Molecular FormulaC11H15N5S
Molecular Weight249.34 g/mol
Exact Mass249.10
IUPAC Name2-amino-9-cyclohexyl-3H-purine-6-thione
SMILESNc1nc(=S)c2ncn(C3CCCCC3)c2[nH]1
InChIInChI=1S/C11H15N5S/c12-11-14-9-8(10(17)15-11)13-6-16(9)7-4-2-1-3-5-7/h6-7H,1-5H2,(H3,12,14,15,17)
InChIKeyPKVXHQDYPCXSAD-UHFFFAOYSA-N
XLogP2.58
TPSA72.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.58
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

9-(n-Butyl)-6-thioguanine
CID 3034500
1,9-Dihydro-9-(1-methylethyl)-6H-purine-6-thione
CID 3034512
9-Ethyl-6-mercaptopurine
CID 3032484
6-Mercapto-9-methylpurine
CID 3034000
9-Cyclopentyl-6-mercaptopurine
CID 3034494
9-(n-Butyl)-6-mercaptopurine
CID 3034171
7-Methyl-6-mercaptopurine
CID 3034139
6H-Purine-6-thione, 1,7-dihydro-2-amino-7-methyl-
CID 3038007
3-(6-sulfanylidene-3H-purin-9-yl)propanenitrile
CID 660814
Mls000737022
CID 3720751
2-amino-9-cyclopentyl-3H-purine-6-thione
CID 3909334
2-Amino-9-pentyl-9H-purin-6-yl hydrosulfide
CID 3003779

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-cyclohexyl-3H-purine-6-thione?
The IUPAC name of 2-amino-9-cyclohexyl-3H-purine-6-thione (CID 4592159) is 2-amino-9-cyclohexyl-3H-purine-6-thione.
What is the SMILES notation for 2-amino-9-cyclohexyl-3H-purine-6-thione?
The canonical SMILES for 2-amino-9-cyclohexyl-3H-purine-6-thione is Nc1nc(=S)c2ncn(C3CCCCC3)c2[nH]1.
What is the InChIKey of 2-amino-9-cyclohexyl-3H-purine-6-thione?
The InChIKey is PKVXHQDYPCXSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5S/c12-11-14-9-8(10(17)15-11)13-6-16(9)7-4-2-1-3-5-7/h6-7H,1-5H2,(H3,12,14,15,17).
What are the key properties of 2-amino-9-cyclohexyl-3H-purine-6-thione?
2-amino-9-cyclohexyl-3H-purine-6-thione has a molecular weight of 249.34 g/mol, XLogP of 2.58, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-cyclohexyl-3H-purine-6-thione is sourced from PubChem (CID 4592159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).