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

C9H6N4O2S — CID 79874202

IUPAC1-(4-methyl-1,3-thiazol-2-yl)-2,4-dioxopyrimidine-5-carbonitrile
SMILESCc1csc(-n2cc(C#N)c(=O)[nH]c2=O)n1
InChIInChI=1S/C9H6N4O2S/c1-5-4-16-9(11-5)13-3-6(2-10)7(14)12-8(13)15/h3-4H,1H3,(H,12,14,15)
InChIKeyUBFBCXTVWFIKLD-UHFFFAOYSA-N
MW234.24 g/mol
LogP0.16
Rot. Bonds1

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

1-(4-methyl-1,3-thiazol-2-yl)-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 79874202) has the molecular formula C9H6N4O2S and a molecular weight of 234.24 g/mol. Its IUPAC name is 1-(4-methyl-1,3-thiazol-2-yl)-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-(4-methyl-1,3-thiazol-2-yl)-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID79874202
Molecular FormulaC9H6N4O2S
Molecular Weight234.24 g/mol
Exact Mass234.02
IUPAC Name1-(4-methyl-1,3-thiazol-2-yl)-2,4-dioxopyrimidine-5-carbonitrile
SMILESCc1csc(-n2cc(C#N)c(=O)[nH]c2=O)n1
InChIInChI=1S/C9H6N4O2S/c1-5-4-16-9(11-5)13-3-6(2-10)7(14)12-8(13)15/h3-4H,1H3,(H,12,14,15)
InChIKeyUBFBCXTVWFIKLD-UHFFFAOYSA-N
XLogP0.16
TPSA91.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.24
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-1,3-thiazol-2-yl)-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1-(4-methyl-1,3-thiazol-2-yl)-2,4-dioxopyrimidine-5-carbonitrile (CID 79874202) is 1-(4-methyl-1,3-thiazol-2-yl)-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-(4-methyl-1,3-thiazol-2-yl)-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-(4-methyl-1,3-thiazol-2-yl)-2,4-dioxopyrimidine-5-carbonitrile is Cc1csc(-n2cc(C#N)c(=O)[nH]c2=O)n1.
What is the InChIKey of 1-(4-methyl-1,3-thiazol-2-yl)-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is UBFBCXTVWFIKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N4O2S/c1-5-4-16-9(11-5)13-3-6(2-10)7(14)12-8(13)15/h3-4H,1H3,(H,12,14,15).
What are the key properties of 1-(4-methyl-1,3-thiazol-2-yl)-2,4-dioxopyrimidine-5-carbonitrile?
1-(4-methyl-1,3-thiazol-2-yl)-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 234.24 g/mol, XLogP of 0.16, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-1,3-thiazol-2-yl)-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 79874202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).