2-formyl-N-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)benzamide

C12H9N3O3S — CID 142597232

IUPAC2-formyl-N-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)benzamide
SMILESO=Cc1ccccc1C(=O)Nc1c[nH]c(=S)[nH]c1=O
InChIInChI=1S/C12H9N3O3S/c16-6-7-3-1-2-4-8(7)10(17)14-9-5-13-12(19)15-11(9)18/h1-6H,(H,14,17)(H2,13,15,18,19)
InChIKeySJKHQZHZCMHVAJ-UHFFFAOYSA-N
MW275.29 g/mol
LogP1.50
Rot. Bonds3

About 2-formyl-N-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)benzamide

2-formyl-N-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)benzamide (PubChem CID 142597232) has the molecular formula C12H9N3O3S and a molecular weight of 275.29 g/mol. Its IUPAC name is 2-formyl-N-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)benzamide.

Molecular Properties

Compound Name2-formyl-N-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)benzamide
PubChem CID142597232
Molecular FormulaC12H9N3O3S
Molecular Weight275.29 g/mol
Exact Mass275.04
IUPAC Name2-formyl-N-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)benzamide
SMILESO=Cc1ccccc1C(=O)Nc1c[nH]c(=S)[nH]c1=O
InChIInChI=1S/C12H9N3O3S/c16-6-7-3-1-2-4-8(7)10(17)14-9-5-13-12(19)15-11(9)18/h1-6H,(H,14,17)(H2,13,15,18,19)
InChIKeySJKHQZHZCMHVAJ-UHFFFAOYSA-N
XLogP1.50
TPSA94.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2,4-dihydroxyphenyl)-2-formylbenzamide
CID 88891446
N-(3-formyl-2-methylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carboxamide
CID 90105569
2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]benzoic acid
CID 28773270
N-(2,4-dioxo-1H-pyrimidin-5-yl)-4-phenylbenzamide
CID 810233
2-formyl-N-[(2S)-1-hydroxypropan-2-yl]benzamide
CID 87984886
N'-[[dimethylamino(methyl)amino]-methylamino]-2-formyl-N'-methylbenzohydrazide
CID 155241258
2-chloro-N-(1H-indol-3-yl)benzamide
CID 56763159
N-(2-bromoethyl)-2-formylbenzamide
CID 18508334
2-formylbenzoyl iodide
CID 88830490
N-(2,4-dioxo-1H-pyrimidin-5-yl)-2,4-difluorobenzamide
CID 108797381
2-bromo-N-(5-bromo-2-oxo-1H-pyridin-3-yl)benzamide
CID 84559810
N-(2-aminophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 43599993

Frequently Asked Questions

What is the IUPAC name of 2-formyl-N-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)benzamide?
The IUPAC name of 2-formyl-N-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)benzamide (CID 142597232) is 2-formyl-N-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)benzamide.
What is the SMILES notation for 2-formyl-N-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)benzamide?
The canonical SMILES for 2-formyl-N-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)benzamide is O=Cc1ccccc1C(=O)Nc1c[nH]c(=S)[nH]c1=O.
What is the InChIKey of 2-formyl-N-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)benzamide?
The InChIKey is SJKHQZHZCMHVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O3S/c16-6-7-3-1-2-4-8(7)10(17)14-9-5-13-12(19)15-11(9)18/h1-6H,(H,14,17)(H2,13,15,18,19).
What are the key properties of 2-formyl-N-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)benzamide?
2-formyl-N-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)benzamide has a molecular weight of 275.29 g/mol, XLogP of 1.50, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyl-N-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)benzamide is sourced from PubChem (CID 142597232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).