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

C11H8FN3O2S — CID 123970388

IUPAC6-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxamide
SMILESNC(=O)c1c(-c2ccc(F)cc2)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C11H8FN3O2S/c12-6-3-1-5(2-4-6)8-7(9(13)16)10(17)15-11(18)14-8/h1-4H,(H2,13,16)(H2,14,15,17,18)
InChIKeyAADVYELQEYWUGO-UHFFFAOYSA-N
MW265.27 g/mol
LogP1.34
Rot. Bonds2

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

6-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxamide (PubChem CID 123970388) has the molecular formula C11H8FN3O2S and a molecular weight of 265.27 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name6-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxamide
PubChem CID123970388
Molecular FormulaC11H8FN3O2S
Molecular Weight265.27 g/mol
Exact Mass265.03
IUPAC Name6-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxamide
SMILESNC(=O)c1c(-c2ccc(F)cc2)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C11H8FN3O2S/c12-6-3-1-5(2-4-6)8-7(9(13)16)10(17)15-11(18)14-8/h1-4H,(H2,13,16)(H2,14,15,17,18)
InChIKeyAADVYELQEYWUGO-UHFFFAOYSA-N
XLogP1.34
TPSA91.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(2-hydroxyphenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid
CID 102109161
4,5-bis(4-chlorophenyl)-1,3-dihydroimidazole-2-thione
CID 4004523
6-(4-chlorophenyl)-5-(2-hydroxyethyl)-2-sulfanylidene-1H-pyrimidin-4-one
CID 3579495
5-(4-fluorophenyl)pyridine-2-carboxamide
CID 150496667
5-(4-fluorophenyl)-1,2-dimethyl-4-oxopyridine-3-carboxamide
CID 175771037
2-amino-5-[(Z)-1-aminobut-2-en-2-yl]-6-(4-fluorophenyl)-1H-pyrimidine-4-thione
CID 143513470
4-amino-5-(4-fluorobenzoyl)-2-(4-phenoxyphenyl)-1H-pyrrole-3-carboxamide
CID 46224872
5-(3,4-difluorophenyl)-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid
CID 116824051
1-(3-fluorophenyl)-6-hydroxy-2,4-dioxopyrimidine-5-carboxamide
CID 66522860
N-(4-carbamohydrazonoylphenyl)-6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxamide
CID 145126709
4-amino-6-(4-fluorophenyl)-5-iodo-1H-pyrimidin-2-one
CID 123287672
5-amino-4-(4-fluorophenyl)-3H-1,3-thiazole-2-thione
CID 28805699

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxamide?
The IUPAC name of 6-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxamide (CID 123970388) is 6-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 6-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 6-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxamide is NC(=O)c1c(-c2ccc(F)cc2)[nH]c(=S)[nH]c1=O.
What is the InChIKey of 6-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxamide?
The InChIKey is AADVYELQEYWUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FN3O2S/c12-6-3-1-5(2-4-6)8-7(9(13)16)10(17)15-11(18)14-8/h1-4H,(H2,13,16)(H2,14,15,17,18).
What are the key properties of 6-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxamide?
6-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxamide has a molecular weight of 265.27 g/mol, XLogP of 1.34, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 123970388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).