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

C17H19N5O2S — CID 146574838

IUPAC6-(2-methoxyanilino)-9-(oxan-2-yl)-1H-purine-2-thione
SMILESCOc1ccccc1Nc1[nH]c(=S)nc2c1ncn2C1CCCCO1
InChIInChI=1S/C17H19N5O2S/c1-23-12-7-3-2-6-11(12)19-15-14-16(21-17(25)20-15)22(10-18-14)13-8-4-5-9-24-13/h2-3,6-7,10,13H,4-5,8-9H2,1H3,(H2,19,20,21,25)
InChIKeyJLJTWZSXOKUCNY-UHFFFAOYSA-N
MW357.44 g/mol
LogP3.94
Rot. Bonds4

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

6-(2-methoxyanilino)-9-(oxan-2-yl)-1H-purine-2-thione (PubChem CID 146574838) has the molecular formula C17H19N5O2S and a molecular weight of 357.44 g/mol. Its IUPAC name is 6-(2-methoxyanilino)-9-(oxan-2-yl)-1H-purine-2-thione.

Molecular Properties

Compound Name6-(2-methoxyanilino)-9-(oxan-2-yl)-1H-purine-2-thione
PubChem CID146574838
Molecular FormulaC17H19N5O2S
Molecular Weight357.44 g/mol
Exact Mass357.13
IUPAC Name6-(2-methoxyanilino)-9-(oxan-2-yl)-1H-purine-2-thione
SMILESCOc1ccccc1Nc1[nH]c(=S)nc2c1ncn2C1CCCCO1
InChIInChI=1S/C17H19N5O2S/c1-23-12-7-3-2-6-11(12)19-15-14-16(21-17(25)20-15)22(10-18-14)13-8-4-5-9-24-13/h2-3,6-7,10,13H,4-5,8-9H2,1H3,(H2,19,20,21,25)
InChIKeyJLJTWZSXOKUCNY-UHFFFAOYSA-N
XLogP3.94
TPSA76.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 53.94
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-(2-ethoxyanilino)-9-(oxolan-2-yl)-1H-purine-2-thione
CID 146575193
6-(2-hydroxyanilino)-9-(oxolan-2-yl)-1H-purine-2-thione
CID 146575202
6-(4-ethoxyanilino)-9-(oxan-2-yl)-1H-purine-2-thione
CID 146575194
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-(3-fluoroanilino)-9-(oxolan-2-yl)-1H-purine-2-thione
CID 146574614
2-bromo-N-(2,3-dimethoxyphenyl)-9-(oxan-2-yl)purin-6-amine
CID 146574607
N-(2,3-dimethoxyphenyl)-2-fluoro-9-(oxepan-2-yl)purin-6-amine
CID 162440937
N-(2-bromo-3-methoxyphenyl)-2-iodo-9-(oxan-2-yl)purin-6-amine
CID 146575136
N-(2-chloro-3-methoxyphenyl)-2-fluoro-9-(oxan-2-yl)purin-6-amine
CID 146575313
N-(2-ethoxyphenyl)-2-iodo-9-(oxan-2-yl)purin-6-amine
CID 146575249
2-chloro-N-(2,4-dimethoxyphenyl)-9-(oxan-2-yl)purin-6-amine
CID 146574556

Frequently Asked Questions

What is the IUPAC name of 6-(2-methoxyanilino)-9-(oxan-2-yl)-1H-purine-2-thione?
The IUPAC name of 6-(2-methoxyanilino)-9-(oxan-2-yl)-1H-purine-2-thione (CID 146574838) is 6-(2-methoxyanilino)-9-(oxan-2-yl)-1H-purine-2-thione.
What is the SMILES notation for 6-(2-methoxyanilino)-9-(oxan-2-yl)-1H-purine-2-thione?
The canonical SMILES for 6-(2-methoxyanilino)-9-(oxan-2-yl)-1H-purine-2-thione is COc1ccccc1Nc1[nH]c(=S)nc2c1ncn2C1CCCCO1.
What is the InChIKey of 6-(2-methoxyanilino)-9-(oxan-2-yl)-1H-purine-2-thione?
The InChIKey is JLJTWZSXOKUCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2S/c1-23-12-7-3-2-6-11(12)19-15-14-16(21-17(25)20-15)22(10-18-14)13-8-4-5-9-24-13/h2-3,6-7,10,13H,4-5,8-9H2,1H3,(H2,19,20,21,25).
What are the key properties of 6-(2-methoxyanilino)-9-(oxan-2-yl)-1H-purine-2-thione?
6-(2-methoxyanilino)-9-(oxan-2-yl)-1H-purine-2-thione has a molecular weight of 357.44 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methoxyanilino)-9-(oxan-2-yl)-1H-purine-2-thione is sourced from PubChem (CID 146574838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).