6-(4-aminoanilino)-9-(oxolan-2-yl)-1H-purine-2-thione

C15H16N6OS — CID 146575058

IUPAC6-(4-aminoanilino)-9-(oxolan-2-yl)-1H-purine-2-thione
SMILESNc1ccc(Nc2[nH]c(=S)nc3c2ncn3C2CCCO2)cc1
InChIInChI=1S/C15H16N6OS/c16-9-3-5-10(6-4-9)18-13-12-14(20-15(23)19-13)21(8-17-12)11-2-1-7-22-11/h3-6,8,11H,1-2,7,16H2,(H2,18,19,20,23)
InChIKeyHPKGJXSQRSKUKV-UHFFFAOYSA-N
MW328.40 g/mol
LogP3.12
Rot. Bonds3

About 6-(4-aminoanilino)-9-(oxolan-2-yl)-1H-purine-2-thione

6-(4-aminoanilino)-9-(oxolan-2-yl)-1H-purine-2-thione (PubChem CID 146575058) has the molecular formula C15H16N6OS and a molecular weight of 328.40 g/mol. Its IUPAC name is 6-(4-aminoanilino)-9-(oxolan-2-yl)-1H-purine-2-thione.

Molecular Properties

Compound Name6-(4-aminoanilino)-9-(oxolan-2-yl)-1H-purine-2-thione
PubChem CID146575058
Molecular FormulaC15H16N6OS
Molecular Weight328.40 g/mol
Exact Mass328.11
IUPAC Name6-(4-aminoanilino)-9-(oxolan-2-yl)-1H-purine-2-thione
SMILESNc1ccc(Nc2[nH]c(=S)nc3c2ncn3C2CCCO2)cc1
InChIInChI=1S/C15H16N6OS/c16-9-3-5-10(6-4-9)18-13-12-14(20-15(23)19-13)21(8-17-12)11-2-1-7-22-11/h3-6,8,11H,1-2,7,16H2,(H2,18,19,20,23)
InChIKeyHPKGJXSQRSKUKV-UHFFFAOYSA-N
XLogP3.12
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-ethoxyanilino)-9-(oxan-2-yl)-1H-purine-2-thione
CID 146575194
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
6-(2-ethoxyanilino)-9-(oxolan-2-yl)-1H-purine-2-thione
CID 146575193
6-(2-methoxyanilino)-9-(oxan-2-yl)-1H-purine-2-thione
CID 146574838
4-N-[2-fluoro-9-(oxan-2-yl)purin-6-yl]benzene-1,4-diamine
CID 146574821
3-N-[2-chloro-9-(oxolan-2-yl)purin-6-yl]benzene-1,3-diamine
CID 146575151
6-(2,4-dihydroxyanilino)-9-(oxolan-2-yl)-1H-purin-2-one
CID 146575126
2-bromo-N-(4-chlorophenyl)-9-(oxan-2-yl)purin-6-amine
CID 146574830
N-(4-chlorophenyl)-2-methylsulfanyl-9-(oxan-2-yl)purin-6-amine
CID 146574646
N-(4-bromophenyl)-2-methylsulfanyl-9-(oxan-2-yl)purin-6-amine
CID 146574919

Frequently Asked Questions

What is the IUPAC name of 6-(4-aminoanilino)-9-(oxolan-2-yl)-1H-purine-2-thione?
The IUPAC name of 6-(4-aminoanilino)-9-(oxolan-2-yl)-1H-purine-2-thione (CID 146575058) is 6-(4-aminoanilino)-9-(oxolan-2-yl)-1H-purine-2-thione.
What is the SMILES notation for 6-(4-aminoanilino)-9-(oxolan-2-yl)-1H-purine-2-thione?
The canonical SMILES for 6-(4-aminoanilino)-9-(oxolan-2-yl)-1H-purine-2-thione is Nc1ccc(Nc2[nH]c(=S)nc3c2ncn3C2CCCO2)cc1.
What is the InChIKey of 6-(4-aminoanilino)-9-(oxolan-2-yl)-1H-purine-2-thione?
The InChIKey is HPKGJXSQRSKUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6OS/c16-9-3-5-10(6-4-9)18-13-12-14(20-15(23)19-13)21(8-17-12)11-2-1-7-22-11/h3-6,8,11H,1-2,7,16H2,(H2,18,19,20,23).
What are the key properties of 6-(4-aminoanilino)-9-(oxolan-2-yl)-1H-purine-2-thione?
6-(4-aminoanilino)-9-(oxolan-2-yl)-1H-purine-2-thione has a molecular weight of 328.40 g/mol, XLogP of 3.12, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-aminoanilino)-9-(oxolan-2-yl)-1H-purine-2-thione is sourced from PubChem (CID 146575058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).