6-(methoxymethyl)-2-(methylsulfanylmethyl)-1H-pyrimidine-4-thione

C8H12N2OS2 — CID 106477802

IUPAC6-(methoxymethyl)-2-(methylsulfanylmethyl)-1H-pyrimidine-4-thione
SMILESCOCc1cc(=S)nc(CSC)[nH]1
InChIInChI=1S/C8H12N2OS2/c1-11-4-6-3-8(12)10-7(9-6)5-13-2/h3H,4-5H2,1-2H3,(H,9,10,12)
InChIKeyMHGYUKLAYLXFTE-UHFFFAOYSA-N
MW216.33 g/mol
LogP2.15
Rot. Bonds4

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

6-(methoxymethyl)-2-(methylsulfanylmethyl)-1H-pyrimidine-4-thione (PubChem CID 106477802) has the molecular formula C8H12N2OS2 and a molecular weight of 216.33 g/mol. Its IUPAC name is 6-(methoxymethyl)-2-(methylsulfanylmethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(methoxymethyl)-2-(methylsulfanylmethyl)-1H-pyrimidine-4-thione
PubChem CID106477802
Molecular FormulaC8H12N2OS2
Molecular Weight216.33 g/mol
Exact Mass216.04
IUPAC Name6-(methoxymethyl)-2-(methylsulfanylmethyl)-1H-pyrimidine-4-thione
SMILESCOCc1cc(=S)nc(CSC)[nH]1
InChIInChI=1S/C8H12N2OS2/c1-11-4-6-3-8(12)10-7(9-6)5-13-2/h3H,4-5H2,1-2H3,(H,9,10,12)
InChIKeyMHGYUKLAYLXFTE-UHFFFAOYSA-N
XLogP2.15
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 52.15
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 6-(methoxymethyl)-2-(methylsulfanylmethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-(methoxymethyl)-2-(methylsulfanylmethyl)-1H-pyrimidine-4-thione (CID 106477802) is 6-(methoxymethyl)-2-(methylsulfanylmethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(methoxymethyl)-2-(methylsulfanylmethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(methoxymethyl)-2-(methylsulfanylmethyl)-1H-pyrimidine-4-thione is COCc1cc(=S)nc(CSC)[nH]1.
What is the InChIKey of 6-(methoxymethyl)-2-(methylsulfanylmethyl)-1H-pyrimidine-4-thione?
The InChIKey is MHGYUKLAYLXFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2OS2/c1-11-4-6-3-8(12)10-7(9-6)5-13-2/h3H,4-5H2,1-2H3,(H,9,10,12).
What are the key properties of 6-(methoxymethyl)-2-(methylsulfanylmethyl)-1H-pyrimidine-4-thione?
6-(methoxymethyl)-2-(methylsulfanylmethyl)-1H-pyrimidine-4-thione has a molecular weight of 216.33 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methoxymethyl)-2-(methylsulfanylmethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106477802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).