5-acetyl-3-(thian-2-ylmethyl)-1H-pyrimidine-2,4-dione

C12H16N2O3S — CID 80643219

IUPAC5-acetyl-3-(thian-2-ylmethyl)-1H-pyrimidine-2,4-dione
SMILESCC(=O)c1c[nH]c(=O)n(CC2CCCCS2)c1=O
InChIInChI=1S/C12H16N2O3S/c1-8(15)10-6-13-12(17)14(11(10)16)7-9-4-2-3-5-18-9/h6,9H,2-5,7H2,1H3,(H,13,17)
InChIKeySNEBXRFVIRDBLM-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.02
Rot. Bonds3

About 5-acetyl-3-(thian-2-ylmethyl)-1H-pyrimidine-2,4-dione

5-acetyl-3-(thian-2-ylmethyl)-1H-pyrimidine-2,4-dione (PubChem CID 80643219) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 5-acetyl-3-(thian-2-ylmethyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-acetyl-3-(thian-2-ylmethyl)-1H-pyrimidine-2,4-dione
PubChem CID80643219
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name5-acetyl-3-(thian-2-ylmethyl)-1H-pyrimidine-2,4-dione
SMILESCC(=O)c1c[nH]c(=O)n(CC2CCCCS2)c1=O
InChIInChI=1S/C12H16N2O3S/c1-8(15)10-6-13-12(17)14(11(10)16)7-9-4-2-3-5-18-9/h6,9H,2-5,7H2,1H3,(H,13,17)
InChIKeySNEBXRFVIRDBLM-UHFFFAOYSA-N
XLogP1.02
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-3-(thian-2-ylmethyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-acetyl-3-(thian-2-ylmethyl)-1H-pyrimidine-2,4-dione (CID 80643219) is 5-acetyl-3-(thian-2-ylmethyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-acetyl-3-(thian-2-ylmethyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-acetyl-3-(thian-2-ylmethyl)-1H-pyrimidine-2,4-dione is CC(=O)c1c[nH]c(=O)n(CC2CCCCS2)c1=O.
What is the InChIKey of 5-acetyl-3-(thian-2-ylmethyl)-1H-pyrimidine-2,4-dione?
The InChIKey is SNEBXRFVIRDBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-8(15)10-6-13-12(17)14(11(10)16)7-9-4-2-3-5-18-9/h6,9H,2-5,7H2,1H3,(H,13,17).
What are the key properties of 5-acetyl-3-(thian-2-ylmethyl)-1H-pyrimidine-2,4-dione?
5-acetyl-3-(thian-2-ylmethyl)-1H-pyrimidine-2,4-dione has a molecular weight of 268.34 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-3-(thian-2-ylmethyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 80643219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).