2-(butan-2-ylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione

C11H18N2OS2 — CID 106477813

IUPAC2-(butan-2-ylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCCC(C)SCc1nc(=S)cc(COC)[nH]1
InChIInChI=1S/C11H18N2OS2/c1-4-8(2)16-7-10-12-9(6-14-3)5-11(15)13-10/h5,8H,4,6-7H2,1-3H3,(H,12,13,15)
InChIKeyUFOAVKLFQDOCQX-UHFFFAOYSA-N
MW258.41 g/mol
LogP3.32
Rot. Bonds6

About 2-(butan-2-ylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione

2-(butan-2-ylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione (PubChem CID 106477813) has the molecular formula C11H18N2OS2 and a molecular weight of 258.41 g/mol. Its IUPAC name is 2-(butan-2-ylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(butan-2-ylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
PubChem CID106477813
Molecular FormulaC11H18N2OS2
Molecular Weight258.41 g/mol
Exact Mass258.09
IUPAC Name2-(butan-2-ylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCCC(C)SCc1nc(=S)cc(COC)[nH]1
InChIInChI=1S/C11H18N2OS2/c1-4-8(2)16-7-10-12-9(6-14-3)5-11(15)13-10/h5,8H,4,6-7H2,1-3H3,(H,12,13,15)
InChIKeyUFOAVKLFQDOCQX-UHFFFAOYSA-N
XLogP3.32
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-(butan-2-ylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 2-(butan-2-ylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione (CID 106477813) is 2-(butan-2-ylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(butan-2-ylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(butan-2-ylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione is CCC(C)SCc1nc(=S)cc(COC)[nH]1.
What is the InChIKey of 2-(butan-2-ylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The InChIKey is UFOAVKLFQDOCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2OS2/c1-4-8(2)16-7-10-12-9(6-14-3)5-11(15)13-10/h5,8H,4,6-7H2,1-3H3,(H,12,13,15).
What are the key properties of 2-(butan-2-ylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
2-(butan-2-ylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione has a molecular weight of 258.41 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butan-2-ylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106477813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).