4,6-dimethyl-1-oxido-5,7-dioxo-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxamide

C8H8N4O4S — CID 12934952

IUPAC4,6-dimethyl-1-oxido-5,7-dioxo-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxamide
SMILESCn1c(=O)c2c(sc(C(N)=O)[n+]2[O-])n(C)c1=O
InChIInChI=1S/C8H8N4O4S/c1-10-5(14)3-6(11(2)8(10)15)17-7(4(9)13)12(3)16/h1-2H3,(H2,9,13)
InChIKeyXMYJUTJUQHPSHM-UHFFFAOYSA-N
MW256.24 g/mol
LogP-1.97
Rot. Bonds1

About 4,6-dimethyl-1-oxido-5,7-dioxo-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxamide

4,6-dimethyl-1-oxido-5,7-dioxo-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxamide (PubChem CID 12934952) has the molecular formula C8H8N4O4S and a molecular weight of 256.24 g/mol. Its IUPAC name is 4,6-dimethyl-1-oxido-5,7-dioxo-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxamide.

Molecular Properties

Compound Name4,6-dimethyl-1-oxido-5,7-dioxo-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxamide
PubChem CID12934952
Molecular FormulaC8H8N4O4S
Molecular Weight256.24 g/mol
Exact Mass256.03
IUPAC Name4,6-dimethyl-1-oxido-5,7-dioxo-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxamide
SMILESCn1c(=O)c2c(sc(C(N)=O)[n+]2[O-])n(C)c1=O
InChIInChI=1S/C8H8N4O4S/c1-10-5(14)3-6(11(2)8(10)15)17-7(4(9)13)12(3)16/h1-2H3,(H2,9,13)
InChIKeyXMYJUTJUQHPSHM-UHFFFAOYSA-N
XLogP-1.97
TPSA114.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.24
LogP ≤ 5-1.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4,6-dimethyl-1-oxido-5,7-dioxo-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxamide 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 4,6-dimethyl-1-oxido-5,7-dioxo-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxamide?
The IUPAC name of 4,6-dimethyl-1-oxido-5,7-dioxo-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxamide (CID 12934952) is 4,6-dimethyl-1-oxido-5,7-dioxo-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxamide.
What is the SMILES notation for 4,6-dimethyl-1-oxido-5,7-dioxo-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxamide?
The canonical SMILES for 4,6-dimethyl-1-oxido-5,7-dioxo-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxamide is Cn1c(=O)c2c(sc(C(N)=O)[n+]2[O-])n(C)c1=O.
What is the InChIKey of 4,6-dimethyl-1-oxido-5,7-dioxo-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxamide?
The InChIKey is XMYJUTJUQHPSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O4S/c1-10-5(14)3-6(11(2)8(10)15)17-7(4(9)13)12(3)16/h1-2H3,(H2,9,13).
What are the key properties of 4,6-dimethyl-1-oxido-5,7-dioxo-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxamide?
4,6-dimethyl-1-oxido-5,7-dioxo-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxamide has a molecular weight of 256.24 g/mol, XLogP of -1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-1-oxido-5,7-dioxo-[1,3]thiazolo[5,4-d]pyrimidin-1-ium-2-carboxamide is sourced from PubChem (CID 12934952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).