6-methyl-3-[(1-methylpyrazol-4-yl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

C12H12N4OS2 — CID 3251158

IUPAC6-methyl-3-[(1-methylpyrazol-4-yl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1cc2c(=O)n(Cc3cnn(C)c3)c(=S)[nH]c2s1
InChIInChI=1S/C12H12N4OS2/c1-7-3-9-10(19-7)14-12(18)16(11(9)17)6-8-4-13-15(2)5-8/h3-5H,6H2,1-2H3,(H,14,18)
InChIKeyNUQGDZZVUIHLMG-UHFFFAOYSA-N
MW292.39 g/mol
LogP2.21
Rot. Bonds2

About 6-methyl-3-[(1-methylpyrazol-4-yl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

6-methyl-3-[(1-methylpyrazol-4-yl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 3251158) has the molecular formula C12H12N4OS2 and a molecular weight of 292.39 g/mol. Its IUPAC name is 6-methyl-3-[(1-methylpyrazol-4-yl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-methyl-3-[(1-methylpyrazol-4-yl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID3251158
Molecular FormulaC12H12N4OS2
Molecular Weight292.39 g/mol
Exact Mass292.05
IUPAC Name6-methyl-3-[(1-methylpyrazol-4-yl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1cc2c(=O)n(Cc3cnn(C)c3)c(=S)[nH]c2s1
InChIInChI=1S/C12H12N4OS2/c1-7-3-9-10(19-7)14-12(18)16(11(9)17)6-8-4-13-15(2)5-8/h3-5H,6H2,1-2H3,(H,14,18)
InChIKeyNUQGDZZVUIHLMG-UHFFFAOYSA-N
XLogP2.21
TPSA55.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.39
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-3-[(1-methylpyrazol-4-yl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-methyl-3-[(1-methylpyrazol-4-yl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 3251158) is 6-methyl-3-[(1-methylpyrazol-4-yl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-methyl-3-[(1-methylpyrazol-4-yl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-methyl-3-[(1-methylpyrazol-4-yl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is Cc1cc2c(=O)n(Cc3cnn(C)c3)c(=S)[nH]c2s1.
What is the InChIKey of 6-methyl-3-[(1-methylpyrazol-4-yl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is NUQGDZZVUIHLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4OS2/c1-7-3-9-10(19-7)14-12(18)16(11(9)17)6-8-4-13-15(2)5-8/h3-5H,6H2,1-2H3,(H,14,18).
What are the key properties of 6-methyl-3-[(1-methylpyrazol-4-yl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
6-methyl-3-[(1-methylpyrazol-4-yl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 292.39 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[(1-methylpyrazol-4-yl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3251158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).