2-butylsulfanyl-4-methyl-1H-pyrimidin-6-one

C9H14N2OS — CID 135414048

IUPAC2-butylsulfanyl-4-methyl-1H-pyrimidin-6-one
SMILESCCCCSc1nc(C)cc(=O)[nH]1
InChIInChI=1S/C9H14N2OS/c1-3-4-5-13-9-10-7(2)6-8(12)11-9/h6H,3-5H2,1-2H3,(H,10,11,12)
InChIKeyIJMZSUIAWNDYKA-UHFFFAOYSA-N
MW198.29 g/mol
LogP1.97
Rot. Bonds4

About 2-butylsulfanyl-4-methyl-1H-pyrimidin-6-one

2-butylsulfanyl-4-methyl-1H-pyrimidin-6-one (PubChem CID 135414048) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is 2-butylsulfanyl-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-butylsulfanyl-4-methyl-1H-pyrimidin-6-one
PubChem CID135414048
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC Name2-butylsulfanyl-4-methyl-1H-pyrimidin-6-one
SMILESCCCCSc1nc(C)cc(=O)[nH]1
InChIInChI=1S/C9H14N2OS/c1-3-4-5-13-9-10-7(2)6-8(12)11-9/h6H,3-5H2,1-2H3,(H,10,11,12)
InChIKeyIJMZSUIAWNDYKA-UHFFFAOYSA-N
XLogP1.97
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-butylsulfanyl-4-methyl-1H-pyrimidin-6-one (CID 135414048) is 2-butylsulfanyl-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-butylsulfanyl-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-butylsulfanyl-4-methyl-1H-pyrimidin-6-one is CCCCSc1nc(C)cc(=O)[nH]1.
What is the InChIKey of 2-butylsulfanyl-4-methyl-1H-pyrimidin-6-one?
The InChIKey is IJMZSUIAWNDYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS/c1-3-4-5-13-9-10-7(2)6-8(12)11-9/h6H,3-5H2,1-2H3,(H,10,11,12).
What are the key properties of 2-butylsulfanyl-4-methyl-1H-pyrimidin-6-one?
2-butylsulfanyl-4-methyl-1H-pyrimidin-6-one has a molecular weight of 198.29 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135414048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).