8-(1,3-benzothiazol-2-ylsulfanyl)-9-butylpurin-6-amine

C16H16N6S2 — CID 11850830

IUPAC8-(1,3-benzothiazol-2-ylsulfanyl)-9-butylpurin-6-amine
SMILESCCCCn1c(Sc2nc3ccccc3s2)nc2c(N)ncnc21
InChIInChI=1S/C16H16N6S2/c1-2-3-8-22-14-12(13(17)18-9-19-14)21-15(22)24-16-20-10-6-4-5-7-11(10)23-16/h4-7,9H,2-3,8H2,1H3,(H2,17,18,19)
InChIKeyJWKQWAAEXIOZOY-UHFFFAOYSA-N
MW356.48 g/mol
LogP3.97
Rot. Bonds5

About 8-(1,3-benzothiazol-2-ylsulfanyl)-9-butylpurin-6-amine

8-(1,3-benzothiazol-2-ylsulfanyl)-9-butylpurin-6-amine (PubChem CID 11850830) has the molecular formula C16H16N6S2 and a molecular weight of 356.48 g/mol. Its IUPAC name is 8-(1,3-benzothiazol-2-ylsulfanyl)-9-butylpurin-6-amine.

Molecular Properties

Compound Name8-(1,3-benzothiazol-2-ylsulfanyl)-9-butylpurin-6-amine
PubChem CID11850830
Molecular FormulaC16H16N6S2
Molecular Weight356.48 g/mol
Exact Mass356.09
IUPAC Name8-(1,3-benzothiazol-2-ylsulfanyl)-9-butylpurin-6-amine
SMILESCCCCn1c(Sc2nc3ccccc3s2)nc2c(N)ncnc21
InChIInChI=1S/C16H16N6S2/c1-2-3-8-22-14-12(13(17)18-9-19-14)21-15(22)24-16-20-10-6-4-5-7-11(10)23-16/h4-7,9H,2-3,8H2,1H3,(H2,17,18,19)
InChIKeyJWKQWAAEXIOZOY-UHFFFAOYSA-N
XLogP3.97
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.48
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-(1,3-benzothiazol-2-ylsulfanyl)-9-butylpurin-6-amine?
The IUPAC name of 8-(1,3-benzothiazol-2-ylsulfanyl)-9-butylpurin-6-amine (CID 11850830) is 8-(1,3-benzothiazol-2-ylsulfanyl)-9-butylpurin-6-amine.
What is the SMILES notation for 8-(1,3-benzothiazol-2-ylsulfanyl)-9-butylpurin-6-amine?
The canonical SMILES for 8-(1,3-benzothiazol-2-ylsulfanyl)-9-butylpurin-6-amine is CCCCn1c(Sc2nc3ccccc3s2)nc2c(N)ncnc21.
What is the InChIKey of 8-(1,3-benzothiazol-2-ylsulfanyl)-9-butylpurin-6-amine?
The InChIKey is JWKQWAAEXIOZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6S2/c1-2-3-8-22-14-12(13(17)18-9-19-14)21-15(22)24-16-20-10-6-4-5-7-11(10)23-16/h4-7,9H,2-3,8H2,1H3,(H2,17,18,19).
What are the key properties of 8-(1,3-benzothiazol-2-ylsulfanyl)-9-butylpurin-6-amine?
8-(1,3-benzothiazol-2-ylsulfanyl)-9-butylpurin-6-amine has a molecular weight of 356.48 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,3-benzothiazol-2-ylsulfanyl)-9-butylpurin-6-amine is sourced from PubChem (CID 11850830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).