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

C12H6F2N2OS2 — CID 43525708

IUPAC3-(3,4-difluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2ccsc2[nH]c(=S)n1-c1ccc(F)c(F)c1
InChIInChI=1S/C12H6F2N2OS2/c13-8-2-1-6(5-9(8)14)16-11(17)7-3-4-19-10(7)15-12(16)18/h1-5H,(H,15,18)
InChIKeyZSLCJPWLUYXKRG-UHFFFAOYSA-N
MW296.32 g/mol
LogP3.39
Rot. Bonds1

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

3-(3,4-difluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 43525708) has the molecular formula C12H6F2N2OS2 and a molecular weight of 296.32 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID43525708
Molecular FormulaC12H6F2N2OS2
Molecular Weight296.32 g/mol
Exact Mass295.99
IUPAC Name3-(3,4-difluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2ccsc2[nH]c(=S)n1-c1ccc(F)c(F)c1
InChIInChI=1S/C12H6F2N2OS2/c13-8-2-1-6(5-9(8)14)16-11(17)7-3-4-19-10(7)15-12(16)18/h1-5H,(H,15,18)
InChIKeyZSLCJPWLUYXKRG-UHFFFAOYSA-N
XLogP3.39
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(4-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 43396158
3-(4-chloro-2-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 61472712
3-(3,4-difluorophenyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 43525707
3-(3-bromo-4-methylphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 63334769
3-(1,3-benzothiazol-6-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 107806438
3-(4-chloro-2-iodophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 107637625
3-(4-fluoro-2-iodophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 79766255
tert-butyl 4-(4-oxo-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-3-yl)benzoate
CID 157046607
3-(1-ethylpyrazol-3-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 114251236
3-(3,4-difluorophenyl)-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 94675169
1-(3,4-difluorophenyl)-9-methyl-2-sulfanylidene-3H-purin-6-one;hydrochloride
CID 87320853
3-[(2,4-difluorophenyl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 62228135

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(3,4-difluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 43525708) is 3-(3,4-difluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(3,4-difluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(3,4-difluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is O=c1c2ccsc2[nH]c(=S)n1-c1ccc(F)c(F)c1.
What is the InChIKey of 3-(3,4-difluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is ZSLCJPWLUYXKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F2N2OS2/c13-8-2-1-6(5-9(8)14)16-11(17)7-3-4-19-10(7)15-12(16)18/h1-5H,(H,15,18).
What are the key properties of 3-(3,4-difluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
3-(3,4-difluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 296.32 g/mol, XLogP of 3.39, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 43525708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).