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

C11H8FN3O4S — CID 118310840

IUPACN-(2-fluoro-4-hydroxyphenyl)-6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxamide
SMILESO=C(Nc1ccc(O)cc1F)c1c(O)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C11H8FN3O4S/c12-5-3-4(16)1-2-6(5)13-8(17)7-9(18)14-11(20)15-10(7)19/h1-3,16H,(H,13,17)(H3,14,15,18,19,20)
InChIKeyKZVBTEIICSXQGU-UHFFFAOYSA-N
MW297.27 g/mol
LogP1.24
Rot. Bonds2

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

N-(2-fluoro-4-hydroxyphenyl)-6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxamide (PubChem CID 118310840) has the molecular formula C11H8FN3O4S and a molecular weight of 297.27 g/mol. Its IUPAC name is N-(2-fluoro-4-hydroxyphenyl)-6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2-fluoro-4-hydroxyphenyl)-6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxamide
PubChem CID118310840
Molecular FormulaC11H8FN3O4S
Molecular Weight297.27 g/mol
Exact Mass297.02
IUPAC NameN-(2-fluoro-4-hydroxyphenyl)-6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxamide
SMILESO=C(Nc1ccc(O)cc1F)c1c(O)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C11H8FN3O4S/c12-5-3-4(16)1-2-6(5)13-8(17)7-9(18)14-11(20)15-10(7)19/h1-3,16H,(H,13,17)(H3,14,15,18,19,20)
InChIKeyKZVBTEIICSXQGU-UHFFFAOYSA-N
XLogP1.24
TPSA118.21 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 51.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(2-fluoro-4-hydroxyphenyl)-6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,4-difluorophenyl)-2-fluoro-4-hydroxybenzamide
CID 103941207
4-bromo-N-(2-fluoro-4-hydroxyphenyl)benzamide
CID 64787655
N-(2-fluoro-4-hydroxyphenyl)-4-(trifluoromethyl)benzamide
CID 64793492
5-chloro-N-(2-fluoro-4-hydroxyphenyl)-2-hydroxybenzamide
CID 64793866
5-bromo-2-fluoro-N-(2-fluoro-4-hydroxyphenyl)benzamide
CID 64793128
N-(2,4-difluorophenyl)-2,6-dimethyl-4-sulfanylidene-1H-pyrimidine-5-carboxamide
CID 67840861
N-(2,4-difluorophenyl)-2,6-difluorobenzamide
CID 2796874
N-(2-fluoro-4-hydroxyphenyl)-2,2-dimethylpropanamide
CID 64795167
N-(2-fluoro-4-hydroxyphenyl)-4-methylthiophene-3-carboxamide
CID 79808290
N-(2-fluoro-4-hydroxyphenyl)-4-nitro-1H-pyrrole-2-carboxamide
CID 64786494
4-fluoro-N-(2-fluoro-4-hydroxyphenyl)-2-nitrobenzamide
CID 75502193
N-cyclopropyl-6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxamide
CID 3728354

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-4-hydroxyphenyl)-6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-(2-fluoro-4-hydroxyphenyl)-6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxamide (CID 118310840) is N-(2-fluoro-4-hydroxyphenyl)-6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-(2-fluoro-4-hydroxyphenyl)-6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-(2-fluoro-4-hydroxyphenyl)-6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxamide is O=C(Nc1ccc(O)cc1F)c1c(O)[nH]c(=S)[nH]c1=O.
What is the InChIKey of N-(2-fluoro-4-hydroxyphenyl)-6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxamide?
The InChIKey is KZVBTEIICSXQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FN3O4S/c12-5-3-4(16)1-2-6(5)13-8(17)7-9(18)14-11(20)15-10(7)19/h1-3,16H,(H,13,17)(H3,14,15,18,19,20).
What are the key properties of N-(2-fluoro-4-hydroxyphenyl)-6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxamide?
N-(2-fluoro-4-hydroxyphenyl)-6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxamide has a molecular weight of 297.27 g/mol, XLogP of 1.24, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-4-hydroxyphenyl)-6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 118310840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).