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

C13H9FN2OS2 — CID 4519506

IUPAC3-(3-fluoro-4-methylphenyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1ccc(-n2c(=S)[nH]c3ccsc3c2=O)cc1F
InChIInChI=1S/C13H9FN2OS2/c1-7-2-3-8(6-9(7)14)16-12(17)11-10(4-5-19-11)15-13(16)18/h2-6H,1H3,(H,15,18)
InChIKeyQIRFOWAAUZRRFO-UHFFFAOYSA-N
MW292.36 g/mol
LogP3.56
Rot. Bonds1

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

3-(3-fluoro-4-methylphenyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 4519506) has the molecular formula C13H9FN2OS2 and a molecular weight of 292.36 g/mol. Its IUPAC name is 3-(3-fluoro-4-methylphenyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(3-fluoro-4-methylphenyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
PubChem CID4519506
Molecular FormulaC13H9FN2OS2
Molecular Weight292.36 g/mol
Exact Mass292.01
IUPAC Name3-(3-fluoro-4-methylphenyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1ccc(-n2c(=S)[nH]c3ccsc3c2=O)cc1F
InChIInChI=1S/C13H9FN2OS2/c1-7-2-3-8(6-9(7)14)16-12(17)11-10(4-5-19-11)15-13(16)18/h2-6H,1H3,(H,15,18)
InChIKeyQIRFOWAAUZRRFO-UHFFFAOYSA-N
XLogP3.56
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 53.56
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-Hydroxy-6-phenyl-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 11514445
N-[(3-fluoro-4-methylphenyl)carbamothioyl]thiophene-2-carboxamide
CID 2344016
6-phenyl-3-(prop-2-en-1-yl)-2-sulfanyl-3H,4H-thieno[3,2-d]pyrimidin-4-one
CID 2471294
2-(2-fluorophenyl)-5,6-dimethyl-2,3-dihydrothieno[2,3-d]pyrimidin-4(1H)-one
CID 4269377
2-mercapto-3-phenylthieno[3,2-d]pyrimidin-4(3H)-one
CID 1478348
2,3-Dihydro-5,6-dimethyl-3-phenyl-2-thioxothieno(2,3-d)pyrimidin-4(1H)-one
CID 695714
2-mercapto-3-phenyl-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one
CID 743434
2-{[(4-Fluoroanilino)carbothioyl]amino}-4,5-dimethylthiophene-3-carboxamide
CID 681202
3-(4-methylphenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine-2,4(1H,3H)-dione
CID 866239
3-benzyl-2-sulfanyl-3H,4H-thieno[3,2-d]pyrimidin-4-one
CID 2117383
N-(2-methylcyclohexyl)-6-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)hexanamide
CID 3670172
3-(2,4-dioxo-1,4-dihydrothieno[3,2-d]pyrimidin-3(2H)-yl)-N-(4-fluorobenzyl)propanamide
CID 4582299

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-methylphenyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-(3-fluoro-4-methylphenyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one (CID 4519506) is 3-(3-fluoro-4-methylphenyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-(3-fluoro-4-methylphenyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-(3-fluoro-4-methylphenyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one is Cc1ccc(-n2c(=S)[nH]c3ccsc3c2=O)cc1F.
What is the InChIKey of 3-(3-fluoro-4-methylphenyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is QIRFOWAAUZRRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN2OS2/c1-7-2-3-8(6-9(7)14)16-12(17)11-10(4-5-19-11)15-13(16)18/h2-6H,1H3,(H,15,18).
What are the key properties of 3-(3-fluoro-4-methylphenyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
3-(3-fluoro-4-methylphenyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 292.36 g/mol, XLogP of 3.56, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-methylphenyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 4519506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).