4-(2-fluorophenyl)-2-sulfanylidene-4,4a-dihydro-3H-indeno[1,2-d]pyrimidin-5-one

C17H11FN2OS — CID 91930501

IUPAC4-(2-fluorophenyl)-2-sulfanylidene-4,4a-dihydro-3H-indeno[1,2-d]pyrimidin-5-one
SMILESO=C1c2ccccc2C2=NC(=S)NC(c3ccccc3F)C12
InChIInChI=1S/C17H11FN2OS/c18-12-8-4-3-7-11(12)15-13-14(19-17(22)20-15)9-5-1-2-6-10(9)16(13)21/h1-8,13,15H,(H,20,22)
InChIKeyNHRYICZJDSNKJO-UHFFFAOYSA-N
MW310.35 g/mol
LogP3.06
Rot. Bonds1

About 4-(2-fluorophenyl)-2-sulfanylidene-4,4a-dihydro-3H-indeno[1,2-d]pyrimidin-5-one

4-(2-fluorophenyl)-2-sulfanylidene-4,4a-dihydro-3H-indeno[1,2-d]pyrimidin-5-one (PubChem CID 91930501) has the molecular formula C17H11FN2OS and a molecular weight of 310.35 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-2-sulfanylidene-4,4a-dihydro-3H-indeno[1,2-d]pyrimidin-5-one.

Molecular Properties

Compound Name4-(2-fluorophenyl)-2-sulfanylidene-4,4a-dihydro-3H-indeno[1,2-d]pyrimidin-5-one
PubChem CID91930501
Molecular FormulaC17H11FN2OS
Molecular Weight310.35 g/mol
Exact Mass310.06
IUPAC Name4-(2-fluorophenyl)-2-sulfanylidene-4,4a-dihydro-3H-indeno[1,2-d]pyrimidin-5-one
SMILESO=C1c2ccccc2C2=NC(=S)NC(c3ccccc3F)C12
InChIInChI=1S/C17H11FN2OS/c18-12-8-4-3-7-11(12)15-13-14(19-17(22)20-15)9-5-1-2-6-10(9)16(13)21/h1-8,13,15H,(H,20,22)
InChIKeyNHRYICZJDSNKJO-UHFFFAOYSA-N
XLogP3.06
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-(2-fluorophenyl)-2-sulfanylidene-4,4a-dihydro-3H-indeno[1,2-d]pyrimidin-5-one?
The IUPAC name of 4-(2-fluorophenyl)-2-sulfanylidene-4,4a-dihydro-3H-indeno[1,2-d]pyrimidin-5-one (CID 91930501) is 4-(2-fluorophenyl)-2-sulfanylidene-4,4a-dihydro-3H-indeno[1,2-d]pyrimidin-5-one.
What is the SMILES notation for 4-(2-fluorophenyl)-2-sulfanylidene-4,4a-dihydro-3H-indeno[1,2-d]pyrimidin-5-one?
The canonical SMILES for 4-(2-fluorophenyl)-2-sulfanylidene-4,4a-dihydro-3H-indeno[1,2-d]pyrimidin-5-one is O=C1c2ccccc2C2=NC(=S)NC(c3ccccc3F)C12.
What is the InChIKey of 4-(2-fluorophenyl)-2-sulfanylidene-4,4a-dihydro-3H-indeno[1,2-d]pyrimidin-5-one?
The InChIKey is NHRYICZJDSNKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FN2OS/c18-12-8-4-3-7-11(12)15-13-14(19-17(22)20-15)9-5-1-2-6-10(9)16(13)21/h1-8,13,15H,(H,20,22).
What are the key properties of 4-(2-fluorophenyl)-2-sulfanylidene-4,4a-dihydro-3H-indeno[1,2-d]pyrimidin-5-one?
4-(2-fluorophenyl)-2-sulfanylidene-4,4a-dihydro-3H-indeno[1,2-d]pyrimidin-5-one has a molecular weight of 310.35 g/mol, XLogP of 3.06, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-2-sulfanylidene-4,4a-dihydro-3H-indeno[1,2-d]pyrimidin-5-one is sourced from PubChem (CID 91930501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).