2-amino-9-cyclohexyl-8-(2-methoxyphenyl)-3H-purine-6-thione

C18H21N5OS — CID 155920469

IUPAC2-amino-9-cyclohexyl-8-(2-methoxyphenyl)-3H-purine-6-thione
SMILESCOc1ccccc1-c1nc2c(=S)nc(N)[nH]c2n1C1CCCCC1
InChIInChI=1S/C18H21N5OS/c1-24-13-10-6-5-9-12(13)15-20-14-16(21-18(19)22-17(14)25)23(15)11-7-3-2-4-8-11/h5-6,9-11H,2-4,7-8H2,1H3,(H3,19,21,22,25)
InChIKeyBVSLMKDZZZZZKY-UHFFFAOYSA-N
MW355.47 g/mol
LogP4.25
Rot. Bonds3

About 2-amino-9-cyclohexyl-8-(2-methoxyphenyl)-3H-purine-6-thione

2-amino-9-cyclohexyl-8-(2-methoxyphenyl)-3H-purine-6-thione (PubChem CID 155920469) has the molecular formula C18H21N5OS and a molecular weight of 355.47 g/mol. Its IUPAC name is 2-amino-9-cyclohexyl-8-(2-methoxyphenyl)-3H-purine-6-thione.

Molecular Properties

Compound Name2-amino-9-cyclohexyl-8-(2-methoxyphenyl)-3H-purine-6-thione
PubChem CID155920469
Molecular FormulaC18H21N5OS
Molecular Weight355.47 g/mol
Exact Mass355.15
IUPAC Name2-amino-9-cyclohexyl-8-(2-methoxyphenyl)-3H-purine-6-thione
SMILESCOc1ccccc1-c1nc2c(=S)nc(N)[nH]c2n1C1CCCCC1
InChIInChI=1S/C18H21N5OS/c1-24-13-10-6-5-9-12(13)15-20-14-16(21-18(19)22-17(14)25)23(15)11-7-3-2-4-8-11/h5-6,9-11H,2-4,7-8H2,1H3,(H3,19,21,22,25)
InChIKeyBVSLMKDZZZZZKY-UHFFFAOYSA-N
XLogP4.25
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.47
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxybenzyl)-1-[2-(piperidin-1-yl)ethyl]-1H-benzimidazol-2-amine
CID 662454
1-((2-Methoxyphenyl)methyl)-2-methyl-1H-benzimidazole
CID 940002
Trifenagrel
CID 72164
2-(2-Methoxyphenyl)-4,5-diphenyl-1H-imidazole
CID 74782
1-[(2-Methoxyphenyl)methyl]-2-propan-2-ylbenzimidazole
CID 830207
9-[(2-methoxyphenyl)methyl]-N-methyl-2-propylpurin-6-amine
CID 9818203
9-[(2-methoxyphenyl)methyl]-N,2-dimethylpurin-6-amine
CID 10881731
2-(2-ethoxyphenyl)-6-methyl-8-propyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one
CID 135475879
8-Cyclopentyl-2-(2-ethoxy-phenyl)-6-methyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one
CID 135723513
3-[(2,6-dichlorophenyl)methyl]-8-(2-methoxyphenyl)-7H-purin-6-imine
CID 155229643
2-(2-Methoxyphenyl)-1-[(2-methoxyphenyl)methyl]benzimidazole
CID 709512
2-Ethyl-1-[(2-methoxyphenyl)methyl]benzimidazole
CID 660757

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-cyclohexyl-8-(2-methoxyphenyl)-3H-purine-6-thione?
The IUPAC name of 2-amino-9-cyclohexyl-8-(2-methoxyphenyl)-3H-purine-6-thione (CID 155920469) is 2-amino-9-cyclohexyl-8-(2-methoxyphenyl)-3H-purine-6-thione.
What is the SMILES notation for 2-amino-9-cyclohexyl-8-(2-methoxyphenyl)-3H-purine-6-thione?
The canonical SMILES for 2-amino-9-cyclohexyl-8-(2-methoxyphenyl)-3H-purine-6-thione is COc1ccccc1-c1nc2c(=S)nc(N)[nH]c2n1C1CCCCC1.
What is the InChIKey of 2-amino-9-cyclohexyl-8-(2-methoxyphenyl)-3H-purine-6-thione?
The InChIKey is BVSLMKDZZZZZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5OS/c1-24-13-10-6-5-9-12(13)15-20-14-16(21-18(19)22-17(14)25)23(15)11-7-3-2-4-8-11/h5-6,9-11H,2-4,7-8H2,1H3,(H3,19,21,22,25).
What are the key properties of 2-amino-9-cyclohexyl-8-(2-methoxyphenyl)-3H-purine-6-thione?
2-amino-9-cyclohexyl-8-(2-methoxyphenyl)-3H-purine-6-thione has a molecular weight of 355.47 g/mol, XLogP of 4.25, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-cyclohexyl-8-(2-methoxyphenyl)-3H-purine-6-thione is sourced from PubChem (CID 155920469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).