2-butylsulfanyl-4-methyl-5-prop-2-enyl-1H-pyrimidin-6-one

C12H18N2OS — CID 135447389

IUPAC2-butylsulfanyl-4-methyl-5-prop-2-enyl-1H-pyrimidin-6-one
SMILESC=CCc1c(C)nc(SCCCC)[nH]c1=O
InChIInChI=1S/C12H18N2OS/c1-4-6-8-16-12-13-9(3)10(7-5-2)11(15)14-12/h5H,2,4,6-8H2,1,3H3,(H,13,14,15)
InChIKeyDWAVTNUIYXETFV-UHFFFAOYSA-N
MW238.36 g/mol
LogP2.70
Rot. Bonds6

About 2-butylsulfanyl-4-methyl-5-prop-2-enyl-1H-pyrimidin-6-one

2-butylsulfanyl-4-methyl-5-prop-2-enyl-1H-pyrimidin-6-one (PubChem CID 135447389) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 2-butylsulfanyl-4-methyl-5-prop-2-enyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-butylsulfanyl-4-methyl-5-prop-2-enyl-1H-pyrimidin-6-one
PubChem CID135447389
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name2-butylsulfanyl-4-methyl-5-prop-2-enyl-1H-pyrimidin-6-one
SMILESC=CCc1c(C)nc(SCCCC)[nH]c1=O
InChIInChI=1S/C12H18N2OS/c1-4-6-8-16-12-13-9(3)10(7-5-2)11(15)14-12/h5H,2,4,6-8H2,1,3H3,(H,13,14,15)
InChIKeyDWAVTNUIYXETFV-UHFFFAOYSA-N
XLogP2.70
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-4-methyl-5-prop-2-enyl-1H-pyrimidin-6-one?
The IUPAC name of 2-butylsulfanyl-4-methyl-5-prop-2-enyl-1H-pyrimidin-6-one (CID 135447389) is 2-butylsulfanyl-4-methyl-5-prop-2-enyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-butylsulfanyl-4-methyl-5-prop-2-enyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-butylsulfanyl-4-methyl-5-prop-2-enyl-1H-pyrimidin-6-one is C=CCc1c(C)nc(SCCCC)[nH]c1=O.
What is the InChIKey of 2-butylsulfanyl-4-methyl-5-prop-2-enyl-1H-pyrimidin-6-one?
The InChIKey is DWAVTNUIYXETFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-4-6-8-16-12-13-9(3)10(7-5-2)11(15)14-12/h5H,2,4,6-8H2,1,3H3,(H,13,14,15).
What are the key properties of 2-butylsulfanyl-4-methyl-5-prop-2-enyl-1H-pyrimidin-6-one?
2-butylsulfanyl-4-methyl-5-prop-2-enyl-1H-pyrimidin-6-one has a molecular weight of 238.36 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-4-methyl-5-prop-2-enyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135447389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).