6-methyl-3-(2-methylpropyl)-2-sulfanylidene-1H-pyrimidin-4-one

C9H14N2OS — CID 23171268

IUPAC6-methyl-3-(2-methylpropyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1cc(=O)n(CC(C)C)c(=S)[nH]1
InChIInChI=1S/C9H14N2OS/c1-6(2)5-11-8(12)4-7(3)10-9(11)13/h4,6H,5H2,1-3H3,(H,10,13)
InChIKeyLPHLMQNCXBWHOD-UHFFFAOYSA-N
MW198.29 g/mol
LogP1.87
Rot. Bonds2

About 6-methyl-3-(2-methylpropyl)-2-sulfanylidene-1H-pyrimidin-4-one

6-methyl-3-(2-methylpropyl)-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 23171268) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is 6-methyl-3-(2-methylpropyl)-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-methyl-3-(2-methylpropyl)-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID23171268
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC Name6-methyl-3-(2-methylpropyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1cc(=O)n(CC(C)C)c(=S)[nH]1
InChIInChI=1S/C9H14N2OS/c1-6(2)5-11-8(12)4-7(3)10-9(11)13/h4,6H,5H2,1-3H3,(H,10,13)
InChIKeyLPHLMQNCXBWHOD-UHFFFAOYSA-N
XLogP1.87
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methyl-3-(2-methylpropyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-methyl-3-(2-methylpropyl)-2-sulfanylidene-1H-pyrimidin-4-one (CID 23171268) is 6-methyl-3-(2-methylpropyl)-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-methyl-3-(2-methylpropyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-methyl-3-(2-methylpropyl)-2-sulfanylidene-1H-pyrimidin-4-one is Cc1cc(=O)n(CC(C)C)c(=S)[nH]1.
What is the InChIKey of 6-methyl-3-(2-methylpropyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is LPHLMQNCXBWHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS/c1-6(2)5-11-8(12)4-7(3)10-9(11)13/h4,6H,5H2,1-3H3,(H,10,13).
What are the key properties of 6-methyl-3-(2-methylpropyl)-2-sulfanylidene-1H-pyrimidin-4-one?
6-methyl-3-(2-methylpropyl)-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 198.29 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-(2-methylpropyl)-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 23171268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).