8-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,3-dimethyl-7H-purine-2,6-dione

C13H15N5O2S2 — CID 75454541

IUPAC8-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,3-dimethyl-7H-purine-2,6-dione
SMILESCc1nc(SCc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)sc1C
InChIInChI=1S/C13H15N5O2S2/c1-6-7(2)22-12(14-6)21-5-8-15-9-10(16-8)17(3)13(20)18(4)11(9)19/h5H2,1-4H3,(H,15,16)
InChIKeyKPQZVQBCMIAAMH-UHFFFAOYSA-N
MW337.43 g/mol
LogP1.33
Rot. Bonds3

About 8-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,3-dimethyl-7H-purine-2,6-dione

8-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,3-dimethyl-7H-purine-2,6-dione (PubChem CID 75454541) has the molecular formula C13H15N5O2S2 and a molecular weight of 337.43 g/mol. Its IUPAC name is 8-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,3-dimethyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,3-dimethyl-7H-purine-2,6-dione
PubChem CID75454541
Molecular FormulaC13H15N5O2S2
Molecular Weight337.43 g/mol
Exact Mass337.07
IUPAC Name8-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,3-dimethyl-7H-purine-2,6-dione
SMILESCc1nc(SCc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)sc1C
InChIInChI=1S/C13H15N5O2S2/c1-6-7(2)22-12(14-6)21-5-8-15-9-10(16-8)17(3)13(20)18(4)11(9)19/h5H2,1-4H3,(H,15,16)
InChIKeyKPQZVQBCMIAAMH-UHFFFAOYSA-N
XLogP1.33
TPSA85.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 8-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,3-dimethyl-7H-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-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,3-dimethyl-7H-purine-2,6-dione?
The IUPAC name of 8-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,3-dimethyl-7H-purine-2,6-dione (CID 75454541) is 8-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,3-dimethyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,3-dimethyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,3-dimethyl-7H-purine-2,6-dione is Cc1nc(SCc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)sc1C.
What is the InChIKey of 8-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,3-dimethyl-7H-purine-2,6-dione?
The InChIKey is KPQZVQBCMIAAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2S2/c1-6-7(2)22-12(14-6)21-5-8-15-9-10(16-8)17(3)13(20)18(4)11(9)19/h5H2,1-4H3,(H,15,16).
What are the key properties of 8-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,3-dimethyl-7H-purine-2,6-dione?
8-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,3-dimethyl-7H-purine-2,6-dione has a molecular weight of 337.43 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,3-dimethyl-7H-purine-2,6-dione is sourced from PubChem (CID 75454541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).