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

C9H14N2OS2 — CID 106477814

IUPAC2-(ethylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCCSCc1nc(=S)cc(COC)[nH]1
InChIInChI=1S/C9H14N2OS2/c1-3-14-6-8-10-7(5-12-2)4-9(13)11-8/h4H,3,5-6H2,1-2H3,(H,10,11,13)
InChIKeyKARKPHYREXVRLZ-UHFFFAOYSA-N
MW230.36 g/mol
LogP2.54
Rot. Bonds5

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

2-(ethylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione (PubChem CID 106477814) has the molecular formula C9H14N2OS2 and a molecular weight of 230.36 g/mol. Its IUPAC name is 2-(ethylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(ethylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
PubChem CID106477814
Molecular FormulaC9H14N2OS2
Molecular Weight230.36 g/mol
Exact Mass230.05
IUPAC Name2-(ethylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCCSCc1nc(=S)cc(COC)[nH]1
InChIInChI=1S/C9H14N2OS2/c1-3-14-6-8-10-7(5-12-2)4-9(13)11-8/h4H,3,5-6H2,1-2H3,(H,10,11,13)
InChIKeyKARKPHYREXVRLZ-UHFFFAOYSA-N
XLogP2.54
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.36
LogP ≤ 52.54
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-(ethylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 2-(ethylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione (CID 106477814) is 2-(ethylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(ethylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(ethylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione is CCSCc1nc(=S)cc(COC)[nH]1.
What is the InChIKey of 2-(ethylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The InChIKey is KARKPHYREXVRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS2/c1-3-14-6-8-10-7(5-12-2)4-9(13)11-8/h4H,3,5-6H2,1-2H3,(H,10,11,13).
What are the key properties of 2-(ethylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
2-(ethylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione has a molecular weight of 230.36 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylsulfanylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106477814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).