5-butyl-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one

C9H14N2OS — CID 2725680

IUPAC5-butyl-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCCCc1c(C)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C9H14N2OS/c1-3-4-5-7-6(2)10-9(13)11-8(7)12/h3-5H2,1-2H3,(H2,10,11,12,13)
InChIKeyCTHUKFGHEPDDJE-UHFFFAOYSA-N
MW198.29 g/mol
LogP2.08
Rot. Bonds3

About 5-butyl-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one

5-butyl-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 2725680) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is 5-butyl-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-butyl-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID2725680
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC Name5-butyl-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCCCc1c(C)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C9H14N2OS/c1-3-4-5-7-6(2)10-9(13)11-8(7)12/h3-5H2,1-2H3,(H2,10,11,12,13)
InChIKeyCTHUKFGHEPDDJE-UHFFFAOYSA-N
XLogP2.08
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 52.08
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 5-butyl-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-butyl-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one (CID 2725680) is 5-butyl-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-butyl-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-butyl-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one is CCCCc1c(C)[nH]c(=S)[nH]c1=O.
What is the InChIKey of 5-butyl-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is CTHUKFGHEPDDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS/c1-3-4-5-7-6(2)10-9(13)11-8(7)12/h3-5H2,1-2H3,(H2,10,11,12,13).
What are the key properties of 5-butyl-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
5-butyl-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 198.29 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 2725680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).