6-methyl-5-(2-sulfanylethyl)-2-sulfanylidene-1H-pyrimidin-4-one

C7H10N2OS2 — CID 3915237

IUPAC6-methyl-5-(2-sulfanylethyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1[nH]c(=S)[nH]c(=O)c1CCS
InChIInChI=1S/C7H10N2OS2/c1-4-5(2-3-11)6(10)9-7(12)8-4/h11H,2-3H2,1H3,(H2,8,9,10,12)
InChIKeyCEWUFZNZIMPMCT-UHFFFAOYSA-N
MW202.30 g/mol
LogP1.21
Rot. Bonds2

About 6-methyl-5-(2-sulfanylethyl)-2-sulfanylidene-1H-pyrimidin-4-one

6-methyl-5-(2-sulfanylethyl)-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 3915237) has the molecular formula C7H10N2OS2 and a molecular weight of 202.30 g/mol. Its IUPAC name is 6-methyl-5-(2-sulfanylethyl)-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-methyl-5-(2-sulfanylethyl)-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID3915237
Molecular FormulaC7H10N2OS2
Molecular Weight202.30 g/mol
Exact Mass202.02
IUPAC Name6-methyl-5-(2-sulfanylethyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1[nH]c(=S)[nH]c(=O)c1CCS
InChIInChI=1S/C7H10N2OS2/c1-4-5(2-3-11)6(10)9-7(12)8-4/h11H,2-3H2,1H3,(H2,8,9,10,12)
InChIKeyCEWUFZNZIMPMCT-UHFFFAOYSA-N
XLogP1.21
TPSA48.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-(2-sulfanylethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-methyl-5-(2-sulfanylethyl)-2-sulfanylidene-1H-pyrimidin-4-one (CID 3915237) is 6-methyl-5-(2-sulfanylethyl)-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-methyl-5-(2-sulfanylethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-methyl-5-(2-sulfanylethyl)-2-sulfanylidene-1H-pyrimidin-4-one is Cc1[nH]c(=S)[nH]c(=O)c1CCS.
What is the InChIKey of 6-methyl-5-(2-sulfanylethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is CEWUFZNZIMPMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2OS2/c1-4-5(2-3-11)6(10)9-7(12)8-4/h11H,2-3H2,1H3,(H2,8,9,10,12).
What are the key properties of 6-methyl-5-(2-sulfanylethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
6-methyl-5-(2-sulfanylethyl)-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 202.30 g/mol, XLogP of 1.21, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-(2-sulfanylethyl)-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 3915237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).