2,6-bis(methoxymethyl)-1H-pyrimidine-4-thione

C8H12N2O2S — CID 106477801

IUPAC2,6-bis(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1cc(=S)nc(COC)[nH]1
InChIInChI=1S/C8H12N2O2S/c1-11-4-6-3-8(13)10-7(9-6)5-12-2/h3H,4-5H2,1-2H3,(H,9,10,13)
InChIKeyAPNDDRJEHZBRQK-UHFFFAOYSA-N
MW200.26 g/mol
LogP1.43
Rot. Bonds4

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

2,6-bis(methoxymethyl)-1H-pyrimidine-4-thione (PubChem CID 106477801) has the molecular formula C8H12N2O2S and a molecular weight of 200.26 g/mol. Its IUPAC name is 2,6-bis(methoxymethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2,6-bis(methoxymethyl)-1H-pyrimidine-4-thione
PubChem CID106477801
Molecular FormulaC8H12N2O2S
Molecular Weight200.26 g/mol
Exact Mass200.06
IUPAC Name2,6-bis(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1cc(=S)nc(COC)[nH]1
InChIInChI=1S/C8H12N2O2S/c1-11-4-6-3-8(13)10-7(9-6)5-12-2/h3H,4-5H2,1-2H3,(H,9,10,13)
InChIKeyAPNDDRJEHZBRQK-UHFFFAOYSA-N
XLogP1.43
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 51.43
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 2,6-bis(methoxymethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 2,6-bis(methoxymethyl)-1H-pyrimidine-4-thione (CID 106477801) is 2,6-bis(methoxymethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2,6-bis(methoxymethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 2,6-bis(methoxymethyl)-1H-pyrimidine-4-thione is COCc1cc(=S)nc(COC)[nH]1.
What is the InChIKey of 2,6-bis(methoxymethyl)-1H-pyrimidine-4-thione?
The InChIKey is APNDDRJEHZBRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S/c1-11-4-6-3-8(13)10-7(9-6)5-12-2/h3H,4-5H2,1-2H3,(H,9,10,13).
What are the key properties of 2,6-bis(methoxymethyl)-1H-pyrimidine-4-thione?
2,6-bis(methoxymethyl)-1H-pyrimidine-4-thione has a molecular weight of 200.26 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(methoxymethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106477801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).