2-hydroxy-2-sulfanyl-1,3-dihydropyrimidin-4-one

C4H6N2O2S — CID 87946682

IUPAC2-hydroxy-2-sulfanyl-1,3-dihydropyrimidin-4-one
SMILESO=C1C=CNC(O)(S)N1
InChIInChI=1S/C4H6N2O2S/c7-3-1-2-5-4(8,9)6-3/h1-2,5,8-9H,(H,6,7)
InChIKeyBWBQWGYQAKUGHR-UHFFFAOYSA-N
MW146.17 g/mol
LogP-1.25
Rot. Bonds

About 2-hydroxy-2-sulfanyl-1,3-dihydropyrimidin-4-one

2-hydroxy-2-sulfanyl-1,3-dihydropyrimidin-4-one (PubChem CID 87946682) has the molecular formula C4H6N2O2S and a molecular weight of 146.17 g/mol. Its IUPAC name is 2-hydroxy-2-sulfanyl-1,3-dihydropyrimidin-4-one.

Molecular Properties

Compound Name2-hydroxy-2-sulfanyl-1,3-dihydropyrimidin-4-one
PubChem CID87946682
Molecular FormulaC4H6N2O2S
Molecular Weight146.17 g/mol
Exact Mass146.01
IUPAC Name2-hydroxy-2-sulfanyl-1,3-dihydropyrimidin-4-one
SMILESO=C1C=CNC(O)(S)N1
InChIInChI=1S/C4H6N2O2S/c7-3-1-2-5-4(8,9)6-3/h1-2,5,8-9H,(H,6,7)
InChIKeyBWBQWGYQAKUGHR-UHFFFAOYSA-N
XLogP-1.25
TPSA61.36 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.17
LogP ≤ 5-1.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-sulfanyl-1,3-dihydropyrimidin-4-one?
The IUPAC name of 2-hydroxy-2-sulfanyl-1,3-dihydropyrimidin-4-one (CID 87946682) is 2-hydroxy-2-sulfanyl-1,3-dihydropyrimidin-4-one.
What is the SMILES notation for 2-hydroxy-2-sulfanyl-1,3-dihydropyrimidin-4-one?
The canonical SMILES for 2-hydroxy-2-sulfanyl-1,3-dihydropyrimidin-4-one is O=C1C=CNC(O)(S)N1.
What is the InChIKey of 2-hydroxy-2-sulfanyl-1,3-dihydropyrimidin-4-one?
The InChIKey is BWBQWGYQAKUGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2O2S/c7-3-1-2-5-4(8,9)6-3/h1-2,5,8-9H,(H,6,7).
What are the key properties of 2-hydroxy-2-sulfanyl-1,3-dihydropyrimidin-4-one?
2-hydroxy-2-sulfanyl-1,3-dihydropyrimidin-4-one has a molecular weight of 146.17 g/mol, XLogP of -1.25, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-sulfanyl-1,3-dihydropyrimidin-4-one is sourced from PubChem (CID 87946682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).