4-methyl-1-oxido-2-propyl-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-5,7-dione

C9H11N3O3S — CID 15359587

IUPAC4-methyl-1-oxido-2-propyl-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-5,7-dione
SMILESCCCc1sc2c(c(=O)[nH]c(=O)n2C)[n+]1[O-]
InChIInChI=1S/C9H11N3O3S/c1-3-4-5-12(15)6-7(13)10-9(14)11(2)8(6)16-5/h3-4H2,1-2H3,(H,10,13,14)
InChIKeyYHGNIXJBEWMUKN-UHFFFAOYSA-N
MW241.27 g/mol
LogP-0.13
Rot. Bonds2

About 4-methyl-1-oxido-2-propyl-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-5,7-dione

4-methyl-1-oxido-2-propyl-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-5,7-dione (PubChem CID 15359587) has the molecular formula C9H11N3O3S and a molecular weight of 241.27 g/mol. Its IUPAC name is 4-methyl-1-oxido-2-propyl-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-5,7-dione.

Molecular Properties

Compound Name4-methyl-1-oxido-2-propyl-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-5,7-dione
PubChem CID15359587
Molecular FormulaC9H11N3O3S
Molecular Weight241.27 g/mol
Exact Mass241.05
IUPAC Name4-methyl-1-oxido-2-propyl-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-5,7-dione
SMILESCCCc1sc2c(c(=O)[nH]c(=O)n2C)[n+]1[O-]
InChIInChI=1S/C9H11N3O3S/c1-3-4-5-12(15)6-7(13)10-9(14)11(2)8(6)16-5/h3-4H2,1-2H3,(H,10,13,14)
InChIKeyYHGNIXJBEWMUKN-UHFFFAOYSA-N
XLogP-0.13
TPSA81.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-methyl-1-oxido-2-propyl-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-5,7-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 4-methyl-1-oxido-2-propyl-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-5,7-dione?
The IUPAC name of 4-methyl-1-oxido-2-propyl-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-5,7-dione (CID 15359587) is 4-methyl-1-oxido-2-propyl-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-5,7-dione.
What is the SMILES notation for 4-methyl-1-oxido-2-propyl-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-5,7-dione?
The canonical SMILES for 4-methyl-1-oxido-2-propyl-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-5,7-dione is CCCc1sc2c(c(=O)[nH]c(=O)n2C)[n+]1[O-].
What is the InChIKey of 4-methyl-1-oxido-2-propyl-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-5,7-dione?
The InChIKey is YHGNIXJBEWMUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O3S/c1-3-4-5-12(15)6-7(13)10-9(14)11(2)8(6)16-5/h3-4H2,1-2H3,(H,10,13,14).
What are the key properties of 4-methyl-1-oxido-2-propyl-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-5,7-dione?
4-methyl-1-oxido-2-propyl-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-5,7-dione has a molecular weight of 241.27 g/mol, XLogP of -0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-oxido-2-propyl-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-5,7-dione is sourced from PubChem (CID 15359587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).