3-[(1,5-dimethylpyrazol-4-yl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

C12H12N4OS2 — CID 106036379

IUPAC3-[(1,5-dimethylpyrazol-4-yl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1c(Cn2c(=S)[nH]c3sccc3c2=O)cnn1C
InChIInChI=1S/C12H12N4OS2/c1-7-8(5-13-15(7)2)6-16-11(17)9-3-4-19-10(9)14-12(16)18/h3-5H,6H2,1-2H3,(H,14,18)
InChIKeyLEMIYELSABMDRI-UHFFFAOYSA-N
MW292.39 g/mol
LogP2.21
Rot. Bonds2

About 3-[(1,5-dimethylpyrazol-4-yl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

3-[(1,5-dimethylpyrazol-4-yl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 106036379) has the molecular formula C12H12N4OS2 and a molecular weight of 292.39 g/mol. Its IUPAC name is 3-[(1,5-dimethylpyrazol-4-yl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(1,5-dimethylpyrazol-4-yl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID106036379
Molecular FormulaC12H12N4OS2
Molecular Weight292.39 g/mol
Exact Mass292.05
IUPAC Name3-[(1,5-dimethylpyrazol-4-yl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1c(Cn2c(=S)[nH]c3sccc3c2=O)cnn1C
InChIInChI=1S/C12H12N4OS2/c1-7-8(5-13-15(7)2)6-16-11(17)9-3-4-19-10(9)14-12(16)18/h3-5H,6H2,1-2H3,(H,14,18)
InChIKeyLEMIYELSABMDRI-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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Related Compounds

2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 126750491
4-ethyl-1-[5-methyl-1-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)pyrazole-4-carbonyl]piperidine-4-carbonitrile
CID 126750622
2-[5-methyl-4-[4-(2,2,2-trifluoroethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 126750754
2-[4-(4-cyclopropylpiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 126750846
N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-(thiophene-3-carbonyl)piperazine-1-carboxamide
CID 132374347
1-(4-Fluoropent-4-enyl)-6-[(1-methylcyclopropyl)amino]sulfanyl-3-[(1-methylpyrazol-4-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 170347685
6-methyl-3-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-sulfanylthieno[2,3-d]pyrimidin-4(3H)-one
CID 3251158
6-pyrazol-1-yl-1H-thieno[2,3-d]pyrimidine-2,4-dione
CID 142745658
3-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-sulfonyl chloride
CID 164549975
3-[(1-methylpyrazol-4-yl)methyl]-1H-thieno[2,3-d]pyrimidine-2,4-dione
CID 164549992
2-amino-N-[(1-methylpyrazol-4-yl)methyl]thiophene-3-carboxamide
CID 164550009
N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-sulfonamide
CID 164550035

Frequently Asked Questions

What is the IUPAC name of 3-[(1,5-dimethylpyrazol-4-yl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(1,5-dimethylpyrazol-4-yl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 106036379) is 3-[(1,5-dimethylpyrazol-4-yl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(1,5-dimethylpyrazol-4-yl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(1,5-dimethylpyrazol-4-yl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is Cc1c(Cn2c(=S)[nH]c3sccc3c2=O)cnn1C.
What is the InChIKey of 3-[(1,5-dimethylpyrazol-4-yl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is LEMIYELSABMDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4OS2/c1-7-8(5-13-15(7)2)6-16-11(17)9-3-4-19-10(9)14-12(16)18/h3-5H,6H2,1-2H3,(H,14,18).
What are the key properties of 3-[(1,5-dimethylpyrazol-4-yl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
3-[(1,5-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-[(1,5-dimethylpyrazol-4-yl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 106036379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).