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

C12H12N4OS2 — CID 112671252

IUPAC3-[(1,3-dimethylpyrazol-4-yl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1nn(C)cc1Cn1c(=S)[nH]c2sccc2c1=O
InChIInChI=1S/C12H12N4OS2/c1-7-8(5-15(2)14-7)6-16-11(17)9-3-4-19-10(9)13-12(16)18/h3-5H,6H2,1-2H3,(H,13,18)
InChIKeyQHZWUNRVGOKVOQ-UHFFFAOYSA-N
MW292.39 g/mol
LogP2.21
Rot. Bonds2

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

3-[(1,3-dimethylpyrazol-4-yl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 112671252) has the molecular formula C12H12N4OS2 and a molecular weight of 292.39 g/mol. Its IUPAC name is 3-[(1,3-dimethylpyrazol-4-yl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(1,3-dimethylpyrazol-4-yl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID112671252
Molecular FormulaC12H12N4OS2
Molecular Weight292.39 g/mol
Exact Mass292.05
IUPAC Name3-[(1,3-dimethylpyrazol-4-yl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1nn(C)cc1Cn1c(=S)[nH]c2sccc2c1=O
InChIInChI=1S/C12H12N4OS2/c1-7-8(5-15(2)14-7)6-16-11(17)9-3-4-19-10(9)13-12(16)18/h3-5H,6H2,1-2H3,(H,13,18)
InChIKeyQHZWUNRVGOKVOQ-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 3-[(1,3-dimethylpyrazol-4-yl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(1,3-dimethylpyrazol-4-yl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 112671252) is 3-[(1,3-dimethylpyrazol-4-yl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(1,3-dimethylpyrazol-4-yl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(1,3-dimethylpyrazol-4-yl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is Cc1nn(C)cc1Cn1c(=S)[nH]c2sccc2c1=O.
What is the InChIKey of 3-[(1,3-dimethylpyrazol-4-yl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is QHZWUNRVGOKVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4OS2/c1-7-8(5-15(2)14-7)6-16-11(17)9-3-4-19-10(9)13-12(16)18/h3-5H,6H2,1-2H3,(H,13,18).
What are the key properties of 3-[(1,3-dimethylpyrazol-4-yl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
3-[(1,3-dimethylpyrazol-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 3-[(1,3-dimethylpyrazol-4-yl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 112671252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).