6-ethyl-5-methylsulfanyl-3-phenyl-2-sulfanylidene-1H-pyrimidin-4-one

C13H14N2OS2 — CID 144746796

IUPAC6-ethyl-5-methylsulfanyl-3-phenyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCc1[nH]c(=S)n(-c2ccccc2)c(=O)c1SC
InChIInChI=1S/C13H14N2OS2/c1-3-10-11(18-2)12(16)15(13(17)14-10)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3,(H,14,17)
InChIKeyVJTHKMBORQLSBQ-UHFFFAOYSA-N
MW278.40 g/mol
LogP3.18
Rot. Bonds3

About 6-ethyl-5-methylsulfanyl-3-phenyl-2-sulfanylidene-1H-pyrimidin-4-one

6-ethyl-5-methylsulfanyl-3-phenyl-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 144746796) has the molecular formula C13H14N2OS2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 6-ethyl-5-methylsulfanyl-3-phenyl-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-ethyl-5-methylsulfanyl-3-phenyl-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID144746796
Molecular FormulaC13H14N2OS2
Molecular Weight278.40 g/mol
Exact Mass278.05
IUPAC Name6-ethyl-5-methylsulfanyl-3-phenyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCc1[nH]c(=S)n(-c2ccccc2)c(=O)c1SC
InChIInChI=1S/C13H14N2OS2/c1-3-10-11(18-2)12(16)15(13(17)14-10)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3,(H,14,17)
InChIKeyVJTHKMBORQLSBQ-UHFFFAOYSA-N
XLogP3.18
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-5-methylsulfanyl-3-phenyl-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-ethyl-5-methylsulfanyl-3-phenyl-2-sulfanylidene-1H-pyrimidin-4-one (CID 144746796) is 6-ethyl-5-methylsulfanyl-3-phenyl-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-ethyl-5-methylsulfanyl-3-phenyl-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-ethyl-5-methylsulfanyl-3-phenyl-2-sulfanylidene-1H-pyrimidin-4-one is CCc1[nH]c(=S)n(-c2ccccc2)c(=O)c1SC.
What is the InChIKey of 6-ethyl-5-methylsulfanyl-3-phenyl-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is VJTHKMBORQLSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS2/c1-3-10-11(18-2)12(16)15(13(17)14-10)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3,(H,14,17).
What are the key properties of 6-ethyl-5-methylsulfanyl-3-phenyl-2-sulfanylidene-1H-pyrimidin-4-one?
6-ethyl-5-methylsulfanyl-3-phenyl-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 278.40 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-5-methylsulfanyl-3-phenyl-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 144746796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).