8-(1,3-benzothiazol-2-ylsulfanyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione

C18H19N5O2S2 — CID 655488

IUPAC8-(1,3-benzothiazol-2-ylsulfanyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione
SMILESCC(C)CCn1c(Sc2nc3ccccc3s2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C18H19N5O2S2/c1-10(2)8-9-23-13-14(22(3)16(25)21-15(13)24)20-17(23)27-18-19-11-6-4-5-7-12(11)26-18/h4-7,10H,8-9H2,1-3H3,(H,21,24,25)
InChIKeyTYAOFPBYWIFJNU-UHFFFAOYSA-N
MW401.52 g/mol
LogP3.23
Rot. Bonds5

About 8-(1,3-benzothiazol-2-ylsulfanyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione

8-(1,3-benzothiazol-2-ylsulfanyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione (PubChem CID 655488) has the molecular formula C18H19N5O2S2 and a molecular weight of 401.52 g/mol. Its IUPAC name is 8-(1,3-benzothiazol-2-ylsulfanyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione.

Molecular Properties

Compound Name8-(1,3-benzothiazol-2-ylsulfanyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione
PubChem CID655488
Molecular FormulaC18H19N5O2S2
Molecular Weight401.52 g/mol
Exact Mass401.10
IUPAC Name8-(1,3-benzothiazol-2-ylsulfanyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione
SMILESCC(C)CCn1c(Sc2nc3ccccc3s2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C18H19N5O2S2/c1-10(2)8-9-23-13-14(22(3)16(25)21-15(13)24)20-17(23)27-18-19-11-6-4-5-7-12(11)26-18/h4-7,10H,8-9H2,1-3H3,(H,21,24,25)
InChIKeyTYAOFPBYWIFJNU-UHFFFAOYSA-N
XLogP3.23
TPSA85.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.52
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 8-(1,3-benzothiazol-2-ylsulfanyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-(1,3-benzothiazol-2-ylsulfanyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione?
The IUPAC name of 8-(1,3-benzothiazol-2-ylsulfanyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione (CID 655488) is 8-(1,3-benzothiazol-2-ylsulfanyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione.
What is the SMILES notation for 8-(1,3-benzothiazol-2-ylsulfanyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione?
The canonical SMILES for 8-(1,3-benzothiazol-2-ylsulfanyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione is CC(C)CCn1c(Sc2nc3ccccc3s2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-(1,3-benzothiazol-2-ylsulfanyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione?
The InChIKey is TYAOFPBYWIFJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2S2/c1-10(2)8-9-23-13-14(22(3)16(25)21-15(13)24)20-17(23)27-18-19-11-6-4-5-7-12(11)26-18/h4-7,10H,8-9H2,1-3H3,(H,21,24,25).
What are the key properties of 8-(1,3-benzothiazol-2-ylsulfanyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione?
8-(1,3-benzothiazol-2-ylsulfanyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione has a molecular weight of 401.52 g/mol, XLogP of 3.23, 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)-3-methyl-7-(3-methylbutyl)purine-2,6-dione is sourced from PubChem (CID 655488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).