6-hydroxy-5-(2-methylsulfanylethyl)-2-sulfanylidene-1H-pyrimidin-4-one

C7H10N2O2S2 — CID 155920331

IUPAC6-hydroxy-5-(2-methylsulfanylethyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCSCCc1c(O)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C7H10N2O2S2/c1-13-3-2-4-5(10)8-7(12)9-6(4)11/h2-3H2,1H3,(H3,8,9,10,11,12)
InChIKeyZGADGECGIAMAHI-UHFFFAOYSA-N
MW218.30 g/mol
LogP1.04
Rot. Bonds3

About 6-hydroxy-5-(2-methylsulfanylethyl)-2-sulfanylidene-1H-pyrimidin-4-one

6-hydroxy-5-(2-methylsulfanylethyl)-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 155920331) has the molecular formula C7H10N2O2S2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 6-hydroxy-5-(2-methylsulfanylethyl)-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-5-(2-methylsulfanylethyl)-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID155920331
Molecular FormulaC7H10N2O2S2
Molecular Weight218.30 g/mol
Exact Mass218.02
IUPAC Name6-hydroxy-5-(2-methylsulfanylethyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCSCCc1c(O)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C7H10N2O2S2/c1-13-3-2-4-5(10)8-7(12)9-6(4)11/h2-3H2,1H3,(H3,8,9,10,11,12)
InChIKeyZGADGECGIAMAHI-UHFFFAOYSA-N
XLogP1.04
TPSA68.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-Hydroxy-5-isopropyl-2-thioxo-2,3-dihydropyrimidin-4(1h)-one
CID 25421254
5-Ethyl-2-mercapto-4,6-pyrimidinediol
CID 3410065

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-(2-methylsulfanylethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-hydroxy-5-(2-methylsulfanylethyl)-2-sulfanylidene-1H-pyrimidin-4-one (CID 155920331) is 6-hydroxy-5-(2-methylsulfanylethyl)-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-5-(2-methylsulfanylethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-hydroxy-5-(2-methylsulfanylethyl)-2-sulfanylidene-1H-pyrimidin-4-one is CSCCc1c(O)[nH]c(=S)[nH]c1=O.
What is the InChIKey of 6-hydroxy-5-(2-methylsulfanylethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is ZGADGECGIAMAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2S2/c1-13-3-2-4-5(10)8-7(12)9-6(4)11/h2-3H2,1H3,(H3,8,9,10,11,12).
What are the key properties of 6-hydroxy-5-(2-methylsulfanylethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
6-hydroxy-5-(2-methylsulfanylethyl)-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 218.30 g/mol, XLogP of 1.04, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-(2-methylsulfanylethyl)-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 155920331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).