1-(4-tert-butyl-1,3-thiazol-2-yl)-2,4-dioxopyrimidine-5-carbonitrile

C12H12N4O2S — CID 79875758

IUPAC1-(4-tert-butyl-1,3-thiazol-2-yl)-2,4-dioxopyrimidine-5-carbonitrile
SMILESCC(C)(C)c1csc(-n2cc(C#N)c(=O)[nH]c2=O)n1
InChIInChI=1S/C12H12N4O2S/c1-12(2,3)8-6-19-11(14-8)16-5-7(4-13)9(17)15-10(16)18/h5-6H,1-3H3,(H,15,17,18)
InChIKeyHQNALYIUUFXDGP-UHFFFAOYSA-N
MW276.32 g/mol
LogP1.15
Rot. Bonds1

About 1-(4-tert-butyl-1,3-thiazol-2-yl)-2,4-dioxopyrimidine-5-carbonitrile

1-(4-tert-butyl-1,3-thiazol-2-yl)-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 79875758) has the molecular formula C12H12N4O2S and a molecular weight of 276.32 g/mol. Its IUPAC name is 1-(4-tert-butyl-1,3-thiazol-2-yl)-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-(4-tert-butyl-1,3-thiazol-2-yl)-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID79875758
Molecular FormulaC12H12N4O2S
Molecular Weight276.32 g/mol
Exact Mass276.07
IUPAC Name1-(4-tert-butyl-1,3-thiazol-2-yl)-2,4-dioxopyrimidine-5-carbonitrile
SMILESCC(C)(C)c1csc(-n2cc(C#N)c(=O)[nH]c2=O)n1
InChIInChI=1S/C12H12N4O2S/c1-12(2,3)8-6-19-11(14-8)16-5-7(4-13)9(17)15-10(16)18/h5-6H,1-3H3,(H,15,17,18)
InChIKeyHQNALYIUUFXDGP-UHFFFAOYSA-N
XLogP1.15
TPSA91.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(4-tert-butyl-1,3-thiazol-2-yl)-2,4-dioxopyrimidine-5-carbonitrile 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 1-(4-tert-butyl-1,3-thiazol-2-yl)-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1-(4-tert-butyl-1,3-thiazol-2-yl)-2,4-dioxopyrimidine-5-carbonitrile (CID 79875758) is 1-(4-tert-butyl-1,3-thiazol-2-yl)-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-(4-tert-butyl-1,3-thiazol-2-yl)-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-(4-tert-butyl-1,3-thiazol-2-yl)-2,4-dioxopyrimidine-5-carbonitrile is CC(C)(C)c1csc(-n2cc(C#N)c(=O)[nH]c2=O)n1.
What is the InChIKey of 1-(4-tert-butyl-1,3-thiazol-2-yl)-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is HQNALYIUUFXDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2S/c1-12(2,3)8-6-19-11(14-8)16-5-7(4-13)9(17)15-10(16)18/h5-6H,1-3H3,(H,15,17,18).
What are the key properties of 1-(4-tert-butyl-1,3-thiazol-2-yl)-2,4-dioxopyrimidine-5-carbonitrile?
1-(4-tert-butyl-1,3-thiazol-2-yl)-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 276.32 g/mol, XLogP of 1.15, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-1,3-thiazol-2-yl)-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 79875758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).