6-(4-ethoxyanilino)-9-(oxan-2-yl)-1H-purine-2-thione

C18H21N5O2S — CID 146575194

IUPAC6-(4-ethoxyanilino)-9-(oxan-2-yl)-1H-purine-2-thione
SMILESCCOc1ccc(Nc2[nH]c(=S)nc3c2ncn3C2CCCCO2)cc1
InChIInChI=1S/C18H21N5O2S/c1-2-24-13-8-6-12(7-9-13)20-16-15-17(22-18(26)21-16)23(11-19-15)14-5-3-4-10-25-14/h6-9,11,14H,2-5,10H2,1H3,(H2,20,21,22,26)
InChIKeyNPUWTCANUJREPR-UHFFFAOYSA-N
MW371.47 g/mol
LogP4.33
Rot. Bonds5

About 6-(4-ethoxyanilino)-9-(oxan-2-yl)-1H-purine-2-thione

6-(4-ethoxyanilino)-9-(oxan-2-yl)-1H-purine-2-thione (PubChem CID 146575194) has the molecular formula C18H21N5O2S and a molecular weight of 371.47 g/mol. Its IUPAC name is 6-(4-ethoxyanilino)-9-(oxan-2-yl)-1H-purine-2-thione.

Molecular Properties

Compound Name6-(4-ethoxyanilino)-9-(oxan-2-yl)-1H-purine-2-thione
PubChem CID146575194
Molecular FormulaC18H21N5O2S
Molecular Weight371.47 g/mol
Exact Mass371.14
IUPAC Name6-(4-ethoxyanilino)-9-(oxan-2-yl)-1H-purine-2-thione
SMILESCCOc1ccc(Nc2[nH]c(=S)nc3c2ncn3C2CCCCO2)cc1
InChIInChI=1S/C18H21N5O2S/c1-2-24-13-8-6-12(7-9-13)20-16-15-17(22-18(26)21-16)23(11-19-15)14-5-3-4-10-25-14/h6-9,11,14H,2-5,10H2,1H3,(H2,20,21,22,26)
InChIKeyNPUWTCANUJREPR-UHFFFAOYSA-N
XLogP4.33
TPSA76.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-(4-bromoanilino)-9-(oxan-2-yl)-1H-purine-2-thione
CID 146574911
6-(4-aminoanilino)-9-(oxolan-2-yl)-1H-purine-2-thione
CID 146575058
6-(2-ethoxyanilino)-9-(oxolan-2-yl)-1H-purine-2-thione
CID 146575193
N-(4-ethoxyphenyl)-2-fluoro-9-(oxan-2-yl)purin-6-amine
CID 146575289
6-(2-methoxyanilino)-9-(oxan-2-yl)-1H-purine-2-thione
CID 146574838
N-(4-ethoxyphenyl)-2-methylsulfanyl-9-(oxan-2-yl)purin-6-amine
CID 146574792
6-(3-fluoroanilino)-9-(oxolan-2-yl)-1H-purine-2-thione
CID 146574614
6-(2-hydroxyanilino)-9-(oxolan-2-yl)-1H-purine-2-thione
CID 146575202
N-(2-ethoxyphenyl)-2-iodo-9-(oxan-2-yl)purin-6-amine
CID 146575249
methyl 7-[4-[[6-cyclohexyl-9-(oxan-2-yl)purin-2-yl]amino]phenoxy]heptanoate
CID 126706183
methyl 5-[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]phenoxy]pentanoate
CID 142735246
4-N-[2-fluoro-9-(oxan-2-yl)purin-6-yl]benzene-1,4-diamine
CID 146574821

Frequently Asked Questions

What is the IUPAC name of 6-(4-ethoxyanilino)-9-(oxan-2-yl)-1H-purine-2-thione?
The IUPAC name of 6-(4-ethoxyanilino)-9-(oxan-2-yl)-1H-purine-2-thione (CID 146575194) is 6-(4-ethoxyanilino)-9-(oxan-2-yl)-1H-purine-2-thione.
What is the SMILES notation for 6-(4-ethoxyanilino)-9-(oxan-2-yl)-1H-purine-2-thione?
The canonical SMILES for 6-(4-ethoxyanilino)-9-(oxan-2-yl)-1H-purine-2-thione is CCOc1ccc(Nc2[nH]c(=S)nc3c2ncn3C2CCCCO2)cc1.
What is the InChIKey of 6-(4-ethoxyanilino)-9-(oxan-2-yl)-1H-purine-2-thione?
The InChIKey is NPUWTCANUJREPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2S/c1-2-24-13-8-6-12(7-9-13)20-16-15-17(22-18(26)21-16)23(11-19-15)14-5-3-4-10-25-14/h6-9,11,14H,2-5,10H2,1H3,(H2,20,21,22,26).
What are the key properties of 6-(4-ethoxyanilino)-9-(oxan-2-yl)-1H-purine-2-thione?
6-(4-ethoxyanilino)-9-(oxan-2-yl)-1H-purine-2-thione has a molecular weight of 371.47 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethoxyanilino)-9-(oxan-2-yl)-1H-purine-2-thione is sourced from PubChem (CID 146575194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).