N-(2-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxamide

C11H8FN3O3S — CID 14478929

IUPACN-(2-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxamide
SMILESO=C(Nc1ccccc1F)c1c(O)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C11H8FN3O3S/c12-5-3-1-2-4-6(5)13-8(16)7-9(17)14-11(19)15-10(7)18/h1-4H,(H,13,16)(H3,14,15,17,18,19)
InChIKeyJSOKTPGOKUPVOW-UHFFFAOYSA-N
MW281.27 g/mol
LogP1.53
Rot. Bonds2

About N-(2-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxamide

N-(2-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxamide (PubChem CID 14478929) has the molecular formula C11H8FN3O3S and a molecular weight of 281.27 g/mol. Its IUPAC name is N-(2-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxamide
PubChem CID14478929
Molecular FormulaC11H8FN3O3S
Molecular Weight281.27 g/mol
Exact Mass281.03
IUPAC NameN-(2-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxamide
SMILESO=C(Nc1ccccc1F)c1c(O)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C11H8FN3O3S/c12-5-3-1-2-4-6(5)13-8(16)7-9(17)14-11(19)15-10(7)18/h1-4H,(H,13,16)(H3,14,15,17,18,19)
InChIKeyJSOKTPGOKUPVOW-UHFFFAOYSA-N
XLogP1.53
TPSA97.98 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 N-(2-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-(2-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxamide (CID 14478929) is N-(2-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-(2-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-(2-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxamide is O=C(Nc1ccccc1F)c1c(O)[nH]c(=S)[nH]c1=O.
What is the InChIKey of N-(2-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxamide?
The InChIKey is JSOKTPGOKUPVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FN3O3S/c12-5-3-1-2-4-6(5)13-8(16)7-9(17)14-11(19)15-10(7)18/h1-4H,(H,13,16)(H3,14,15,17,18,19).
What are the key properties of N-(2-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxamide?
N-(2-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxamide has a molecular weight of 281.27 g/mol, XLogP of 1.53, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 14478929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).