2-[(5-methyl-4-methylsulfanylpyrimidin-2-yl)methylsulfinyl]-1H-thieno[3,4-d]imidazole

C12H12N4OS3 — CID 22166947

IUPAC2-[(5-methyl-4-methylsulfanylpyrimidin-2-yl)methylsulfinyl]-1H-thieno[3,4-d]imidazole
SMILESCSc1nc(CS(=O)c2nc3cscc3[nH]2)ncc1C
InChIInChI=1S/C12H12N4OS3/c1-7-3-13-10(16-11(7)18-2)6-20(17)12-14-8-4-19-5-9(8)15-12/h3-5H,6H2,1-2H3,(H,14,15)
InChIKeyDRLNJNKUVPOYKZ-UHFFFAOYSA-N
MW324.46 g/mol
LogP2.75
Rot. Bonds4

About 2-[(5-methyl-4-methylsulfanylpyrimidin-2-yl)methylsulfinyl]-1H-thieno[3,4-d]imidazole

2-[(5-methyl-4-methylsulfanylpyrimidin-2-yl)methylsulfinyl]-1H-thieno[3,4-d]imidazole (PubChem CID 22166947) has the molecular formula C12H12N4OS3 and a molecular weight of 324.46 g/mol. Its IUPAC name is 2-[(5-methyl-4-methylsulfanylpyrimidin-2-yl)methylsulfinyl]-1H-thieno[3,4-d]imidazole.

Molecular Properties

Compound Name2-[(5-methyl-4-methylsulfanylpyrimidin-2-yl)methylsulfinyl]-1H-thieno[3,4-d]imidazole
PubChem CID22166947
Molecular FormulaC12H12N4OS3
Molecular Weight324.46 g/mol
Exact Mass324.02
IUPAC Name2-[(5-methyl-4-methylsulfanylpyrimidin-2-yl)methylsulfinyl]-1H-thieno[3,4-d]imidazole
SMILESCSc1nc(CS(=O)c2nc3cscc3[nH]2)ncc1C
InChIInChI=1S/C12H12N4OS3/c1-7-3-13-10(16-11(7)18-2)6-20(17)12-14-8-4-19-5-9(8)15-12/h3-5H,6H2,1-2H3,(H,14,15)
InChIKeyDRLNJNKUVPOYKZ-UHFFFAOYSA-N
XLogP2.75
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-4-methylsulfanylpyrimidin-2-yl)methylsulfinyl]-1H-thieno[3,4-d]imidazole?
The IUPAC name of 2-[(5-methyl-4-methylsulfanylpyrimidin-2-yl)methylsulfinyl]-1H-thieno[3,4-d]imidazole (CID 22166947) is 2-[(5-methyl-4-methylsulfanylpyrimidin-2-yl)methylsulfinyl]-1H-thieno[3,4-d]imidazole.
What is the SMILES notation for 2-[(5-methyl-4-methylsulfanylpyrimidin-2-yl)methylsulfinyl]-1H-thieno[3,4-d]imidazole?
The canonical SMILES for 2-[(5-methyl-4-methylsulfanylpyrimidin-2-yl)methylsulfinyl]-1H-thieno[3,4-d]imidazole is CSc1nc(CS(=O)c2nc3cscc3[nH]2)ncc1C.
What is the InChIKey of 2-[(5-methyl-4-methylsulfanylpyrimidin-2-yl)methylsulfinyl]-1H-thieno[3,4-d]imidazole?
The InChIKey is DRLNJNKUVPOYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4OS3/c1-7-3-13-10(16-11(7)18-2)6-20(17)12-14-8-4-19-5-9(8)15-12/h3-5H,6H2,1-2H3,(H,14,15).
What are the key properties of 2-[(5-methyl-4-methylsulfanylpyrimidin-2-yl)methylsulfinyl]-1H-thieno[3,4-d]imidazole?
2-[(5-methyl-4-methylsulfanylpyrimidin-2-yl)methylsulfinyl]-1H-thieno[3,4-d]imidazole has a molecular weight of 324.46 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-4-methylsulfanylpyrimidin-2-yl)methylsulfinyl]-1H-thieno[3,4-d]imidazole is sourced from PubChem (CID 22166947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).