6-(113C)methyl-2-sulfanylidene-(4,5,6-13C3)1H-pyrimidin-4-one

C5H6N2OS — CID 169443936

IUPAC6-(113C)methyl-2-sulfanylidene-(4,5,6-13C3)1H-pyrimidin-4-one
SMILES[13CH3][13c]1[13cH][13c](=O)[nH]c(=S)[nH]1
InChIInChI=1S/C5H6N2OS/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)/i1+1,2+1,3+1,4+1
InChIKeyHWGBHCRJGXAGEU-JCDJMFQYSA-N
MW146.15 g/mol
LogP0.74
Rot. Bonds

About 6-(113C)methyl-2-sulfanylidene-(4,5,6-13C3)1H-pyrimidin-4-one

6-(113C)methyl-2-sulfanylidene-(4,5,6-13C3)1H-pyrimidin-4-one (PubChem CID 169443936) has the molecular formula C5H6N2OS and a molecular weight of 146.15 g/mol. Its IUPAC name is 6-(113C)methyl-2-sulfanylidene-(4,5,6-13C3)1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-(113C)methyl-2-sulfanylidene-(4,5,6-13C3)1H-pyrimidin-4-one
PubChem CID169443936
Molecular FormulaC5H6N2OS
Molecular Weight146.15 g/mol
Exact Mass146.03
IUPAC Name6-(113C)methyl-2-sulfanylidene-(4,5,6-13C3)1H-pyrimidin-4-one
SMILES[13CH3][13c]1[13cH][13c](=O)[nH]c(=S)[nH]1
InChIInChI=1S/C5H6N2OS/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)/i1+1,2+1,3+1,4+1
InChIKeyHWGBHCRJGXAGEU-JCDJMFQYSA-N
XLogP0.74
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.15
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(113C)methyl-2-sulfanylidene-(4,5,6-13C3)1H-pyrimidin-4-one?
The IUPAC name of 6-(113C)methyl-2-sulfanylidene-(4,5,6-13C3)1H-pyrimidin-4-one (CID 169443936) is 6-(113C)methyl-2-sulfanylidene-(4,5,6-13C3)1H-pyrimidin-4-one.
What is the SMILES notation for 6-(113C)methyl-2-sulfanylidene-(4,5,6-13C3)1H-pyrimidin-4-one?
The canonical SMILES for 6-(113C)methyl-2-sulfanylidene-(4,5,6-13C3)1H-pyrimidin-4-one is [13CH3][13c]1[13cH][13c](=O)[nH]c(=S)[nH]1.
What is the InChIKey of 6-(113C)methyl-2-sulfanylidene-(4,5,6-13C3)1H-pyrimidin-4-one?
The InChIKey is HWGBHCRJGXAGEU-JCDJMFQYSA-N. The full InChI is InChI=1S/C5H6N2OS/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)/i1+1,2+1,3+1,4+1.
What are the key properties of 6-(113C)methyl-2-sulfanylidene-(4,5,6-13C3)1H-pyrimidin-4-one?
6-(113C)methyl-2-sulfanylidene-(4,5,6-13C3)1H-pyrimidin-4-one has a molecular weight of 146.15 g/mol, XLogP of 0.74, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(113C)methyl-2-sulfanylidene-(4,5,6-13C3)1H-pyrimidin-4-one is sourced from PubChem (CID 169443936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).