2-(2,4-dioxo-1H-pyrimidin-5-yl)-N-methyl-N-(thian-4-yl)acetamide

C12H17N3O3S — CID 91789961

IUPAC2-(2,4-dioxo-1H-pyrimidin-5-yl)-N-methyl-N-(thian-4-yl)acetamide
SMILESCN(C(=O)Cc1c[nH]c(=O)[nH]c1=O)C1CCSCC1
InChIInChI=1S/C12H17N3O3S/c1-15(9-2-4-19-5-3-9)10(16)6-8-7-13-12(18)14-11(8)17/h7,9H,2-6H2,1H3,(H2,13,14,17,18)
InChIKeyZYZYQMXIUNGAGP-UHFFFAOYSA-N
MW283.35 g/mol
LogP-0.04
Rot. Bonds3

About 2-(2,4-dioxo-1H-pyrimidin-5-yl)-N-methyl-N-(thian-4-yl)acetamide

2-(2,4-dioxo-1H-pyrimidin-5-yl)-N-methyl-N-(thian-4-yl)acetamide (PubChem CID 91789961) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-(2,4-dioxo-1H-pyrimidin-5-yl)-N-methyl-N-(thian-4-yl)acetamide.

Molecular Properties

Compound Name2-(2,4-dioxo-1H-pyrimidin-5-yl)-N-methyl-N-(thian-4-yl)acetamide
PubChem CID91789961
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name2-(2,4-dioxo-1H-pyrimidin-5-yl)-N-methyl-N-(thian-4-yl)acetamide
SMILESCN(C(=O)Cc1c[nH]c(=O)[nH]c1=O)C1CCSCC1
InChIInChI=1S/C12H17N3O3S/c1-15(9-2-4-19-5-3-9)10(16)6-8-7-13-12(18)14-11(8)17/h7,9H,2-6H2,1H3,(H2,13,14,17,18)
InChIKeyZYZYQMXIUNGAGP-UHFFFAOYSA-N
XLogP-0.04
TPSA86.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxo-1H-pyrimidin-5-yl)-N-methyl-N-(thian-4-yl)acetamide?
The IUPAC name of 2-(2,4-dioxo-1H-pyrimidin-5-yl)-N-methyl-N-(thian-4-yl)acetamide (CID 91789961) is 2-(2,4-dioxo-1H-pyrimidin-5-yl)-N-methyl-N-(thian-4-yl)acetamide.
What is the SMILES notation for 2-(2,4-dioxo-1H-pyrimidin-5-yl)-N-methyl-N-(thian-4-yl)acetamide?
The canonical SMILES for 2-(2,4-dioxo-1H-pyrimidin-5-yl)-N-methyl-N-(thian-4-yl)acetamide is CN(C(=O)Cc1c[nH]c(=O)[nH]c1=O)C1CCSCC1.
What is the InChIKey of 2-(2,4-dioxo-1H-pyrimidin-5-yl)-N-methyl-N-(thian-4-yl)acetamide?
The InChIKey is ZYZYQMXIUNGAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-15(9-2-4-19-5-3-9)10(16)6-8-7-13-12(18)14-11(8)17/h7,9H,2-6H2,1H3,(H2,13,14,17,18).
What are the key properties of 2-(2,4-dioxo-1H-pyrimidin-5-yl)-N-methyl-N-(thian-4-yl)acetamide?
2-(2,4-dioxo-1H-pyrimidin-5-yl)-N-methyl-N-(thian-4-yl)acetamide has a molecular weight of 283.35 g/mol, XLogP of -0.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxo-1H-pyrimidin-5-yl)-N-methyl-N-(thian-4-yl)acetamide is sourced from PubChem (CID 91789961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).