6-methyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione

C9H12N2OS2 — CID 106475755

IUPAC6-methyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione
SMILESCc1cc(=S)nc(C2CSCCO2)[nH]1
InChIInChI=1S/C9H12N2OS2/c1-6-4-8(13)11-9(10-6)7-5-14-3-2-12-7/h4,7H,2-3,5H2,1H3,(H,10,11,13)
InChIKeyVHGUWMORBWNSJJ-UHFFFAOYSA-N
MW228.34 g/mol
LogP2.25
Rot. Bonds1

About 6-methyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione

6-methyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione (PubChem CID 106475755) has the molecular formula C9H12N2OS2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 6-methyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-methyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione
PubChem CID106475755
Molecular FormulaC9H12N2OS2
Molecular Weight228.34 g/mol
Exact Mass228.04
IUPAC Name6-methyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione
SMILESCc1cc(=S)nc(C2CSCCO2)[nH]1
InChIInChI=1S/C9H12N2OS2/c1-6-4-8(13)11-9(10-6)7-5-14-3-2-12-7/h4,7H,2-3,5H2,1H3,(H,10,11,13)
InChIKeyVHGUWMORBWNSJJ-UHFFFAOYSA-N
XLogP2.25
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 52.25
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-methyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-methyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione (CID 106475755) is 6-methyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-methyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-methyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione is Cc1cc(=S)nc(C2CSCCO2)[nH]1.
What is the InChIKey of 6-methyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione?
The InChIKey is VHGUWMORBWNSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2OS2/c1-6-4-8(13)11-9(10-6)7-5-14-3-2-12-7/h4,7H,2-3,5H2,1H3,(H,10,11,13).
What are the key properties of 6-methyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione?
6-methyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione has a molecular weight of 228.34 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).