5-methoxy-6-methyl-2-(thietan-3-yl)-1H-pyrimidine-4-thione

C9H12N2OS2 — CID 164648543

IUPAC5-methoxy-6-methyl-2-(thietan-3-yl)-1H-pyrimidine-4-thione
SMILESCOc1c(C)[nH]c(C2CSC2)nc1=S
InChIInChI=1S/C9H12N2OS2/c1-5-7(12-2)9(13)11-8(10-5)6-3-14-4-6/h6H,3-4H2,1-2H3,(H,10,11,13)
InChIKeyWJXLIYRTPFPJDU-UHFFFAOYSA-N
MW228.34 g/mol
LogP2.29
Rot. Bonds2

About 5-methoxy-6-methyl-2-(thietan-3-yl)-1H-pyrimidine-4-thione

5-methoxy-6-methyl-2-(thietan-3-yl)-1H-pyrimidine-4-thione (PubChem CID 164648543) has the molecular formula C9H12N2OS2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 5-methoxy-6-methyl-2-(thietan-3-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-methoxy-6-methyl-2-(thietan-3-yl)-1H-pyrimidine-4-thione
PubChem CID164648543
Molecular FormulaC9H12N2OS2
Molecular Weight228.34 g/mol
Exact Mass228.04
IUPAC Name5-methoxy-6-methyl-2-(thietan-3-yl)-1H-pyrimidine-4-thione
SMILESCOc1c(C)[nH]c(C2CSC2)nc1=S
InChIInChI=1S/C9H12N2OS2/c1-5-7(12-2)9(13)11-8(10-5)6-3-14-4-6/h6H,3-4H2,1-2H3,(H,10,11,13)
InChIKeyWJXLIYRTPFPJDU-UHFFFAOYSA-N
XLogP2.29
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 52.29
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 5-methoxy-6-methyl-2-(thietan-3-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-methoxy-6-methyl-2-(thietan-3-yl)-1H-pyrimidine-4-thione (CID 164648543) is 5-methoxy-6-methyl-2-(thietan-3-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-methoxy-6-methyl-2-(thietan-3-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-methoxy-6-methyl-2-(thietan-3-yl)-1H-pyrimidine-4-thione is COc1c(C)[nH]c(C2CSC2)nc1=S.
What is the InChIKey of 5-methoxy-6-methyl-2-(thietan-3-yl)-1H-pyrimidine-4-thione?
The InChIKey is WJXLIYRTPFPJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2OS2/c1-5-7(12-2)9(13)11-8(10-5)6-3-14-4-6/h6H,3-4H2,1-2H3,(H,10,11,13).
What are the key properties of 5-methoxy-6-methyl-2-(thietan-3-yl)-1H-pyrimidine-4-thione?
5-methoxy-6-methyl-2-(thietan-3-yl)-1H-pyrimidine-4-thione has a molecular weight of 228.34 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-6-methyl-2-(thietan-3-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 164648543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).