5-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1H-pyrimidine-2,4-dione

C8H6N4O3S — CID 11651619

IUPAC5-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1H-pyrimidine-2,4-dione
SMILESO=c1ccnc(Sc2c[nH]c(=O)[nH]c2=O)[nH]1
InChIInChI=1S/C8H6N4O3S/c13-5-1-2-9-8(11-5)16-4-3-10-7(15)12-6(4)14/h1-3H,(H,9,11,13)(H2,10,12,14,15)
InChIKeyZNEPBQJNFZTTJO-UHFFFAOYSA-N
MW238.23 g/mol
LogP-0.70
Rot. Bonds2

About 5-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1H-pyrimidine-2,4-dione

5-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1H-pyrimidine-2,4-dione (PubChem CID 11651619) has the molecular formula C8H6N4O3S and a molecular weight of 238.23 g/mol. Its IUPAC name is 5-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1H-pyrimidine-2,4-dione
PubChem CID11651619
Molecular FormulaC8H6N4O3S
Molecular Weight238.23 g/mol
Exact Mass238.02
IUPAC Name5-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1H-pyrimidine-2,4-dione
SMILESO=c1ccnc(Sc2c[nH]c(=O)[nH]c2=O)[nH]1
InChIInChI=1S/C8H6N4O3S/c13-5-1-2-9-8(11-5)16-4-3-10-7(15)12-6(4)14/h1-3H,(H,9,11,13)(H2,10,12,14,15)
InChIKeyZNEPBQJNFZTTJO-UHFFFAOYSA-N
XLogP-0.70
TPSA111.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.23
LogP ≤ 5-0.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1H-pyrimidine-2,4-dione (CID 11651619) is 5-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1H-pyrimidine-2,4-dione is O=c1ccnc(Sc2c[nH]c(=O)[nH]c2=O)[nH]1.
What is the InChIKey of 5-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1H-pyrimidine-2,4-dione?
The InChIKey is ZNEPBQJNFZTTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4O3S/c13-5-1-2-9-8(11-5)16-4-3-10-7(15)12-6(4)14/h1-3H,(H,9,11,13)(H2,10,12,14,15).
What are the key properties of 5-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1H-pyrimidine-2,4-dione?
5-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1H-pyrimidine-2,4-dione has a molecular weight of 238.23 g/mol, XLogP of -0.70, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 11651619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).