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

C10H14N2OS3 — CID 106477818

IUPAC2-(1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1cc(=S)nc(C2CSCCS2)[nH]1
InChIInChI=1S/C10H14N2OS3/c1-13-5-7-4-9(14)12-10(11-7)8-6-15-2-3-16-8/h4,8H,2-3,5-6H2,1H3,(H,11,12,14)
InChIKeyZAFPZWSUVSRYPU-UHFFFAOYSA-N
MW274.44 g/mol
LogP2.81
Rot. Bonds3

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

2-(1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione (PubChem CID 106477818) has the molecular formula C10H14N2OS3 and a molecular weight of 274.44 g/mol. Its IUPAC name is 2-(1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
PubChem CID106477818
Molecular FormulaC10H14N2OS3
Molecular Weight274.44 g/mol
Exact Mass274.03
IUPAC Name2-(1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1cc(=S)nc(C2CSCCS2)[nH]1
InChIInChI=1S/C10H14N2OS3/c1-13-5-7-4-9(14)12-10(11-7)8-6-15-2-3-16-8/h4,8H,2-3,5-6H2,1H3,(H,11,12,14)
InChIKeyZAFPZWSUVSRYPU-UHFFFAOYSA-N
XLogP2.81
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.44
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 2-(1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione (CID 106477818) is 2-(1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione is COCc1cc(=S)nc(C2CSCCS2)[nH]1.
What is the InChIKey of 2-(1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The InChIKey is ZAFPZWSUVSRYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2OS3/c1-13-5-7-4-9(14)12-10(11-7)8-6-15-2-3-16-8/h4,8H,2-3,5-6H2,1H3,(H,11,12,14).
What are the key properties of 2-(1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
2-(1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione has a molecular weight of 274.44 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dithian-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106477818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).