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

C9H14N2OS — CID 2725339

IUPAC3-butyl-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCCCn1c(=O)cc(C)[nH]c1=S
InChIInChI=1S/C9H14N2OS/c1-3-4-5-11-8(12)6-7(2)10-9(11)13/h6H,3-5H2,1-2H3,(H,10,13)
InChIKeyVRHZQEHRHXKXDV-UHFFFAOYSA-N
MW198.29 g/mol
LogP2.01
Rot. Bonds3

About 3-butyl-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one

3-butyl-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 2725339) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is 3-butyl-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name3-butyl-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID2725339
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC Name3-butyl-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCCCn1c(=O)cc(C)[nH]c1=S
InChIInChI=1S/C9H14N2OS/c1-3-4-5-11-8(12)6-7(2)10-9(11)13/h6H,3-5H2,1-2H3,(H,10,13)
InChIKeyVRHZQEHRHXKXDV-UHFFFAOYSA-N
XLogP2.01
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 52.01
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 3-butyl-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 3-butyl-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one (CID 2725339) is 3-butyl-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 3-butyl-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 3-butyl-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one is CCCCn1c(=O)cc(C)[nH]c1=S.
What is the InChIKey of 3-butyl-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is VRHZQEHRHXKXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS/c1-3-4-5-11-8(12)6-7(2)10-9(11)13/h6H,3-5H2,1-2H3,(H,10,13).
What are the key properties of 3-butyl-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
3-butyl-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 198.29 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 2725339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).