N-(4-methyl-2-nitrophenyl)-2-pyrimidin-2-ylsulfanylacetamide

C13H12N4O3S — CID 9104680

IUPACN-(4-methyl-2-nitrophenyl)-2-pyrimidin-2-ylsulfanylacetamide
SMILESCc1ccc(NC(=O)CSc2ncccn2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H12N4O3S/c1-9-3-4-10(11(7-9)17(19)20)16-12(18)8-21-13-14-5-2-6-15-13/h2-7H,8H2,1H3,(H,16,18)
InChIKeyOWGBOIQLHBPUMY-UHFFFAOYSA-N
MW304.33 g/mol
LogP2.42
Rot. Bonds5

About N-(4-methyl-2-nitrophenyl)-2-pyrimidin-2-ylsulfanylacetamide

N-(4-methyl-2-nitrophenyl)-2-pyrimidin-2-ylsulfanylacetamide (PubChem CID 9104680) has the molecular formula C13H12N4O3S and a molecular weight of 304.33 g/mol. Its IUPAC name is N-(4-methyl-2-nitrophenyl)-2-pyrimidin-2-ylsulfanylacetamide.

Molecular Properties

Compound NameN-(4-methyl-2-nitrophenyl)-2-pyrimidin-2-ylsulfanylacetamide
PubChem CID9104680
Molecular FormulaC13H12N4O3S
Molecular Weight304.33 g/mol
Exact Mass304.06
IUPAC NameN-(4-methyl-2-nitrophenyl)-2-pyrimidin-2-ylsulfanylacetamide
SMILESCc1ccc(NC(=O)CSc2ncccn2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H12N4O3S/c1-9-3-4-10(11(7-9)17(19)20)16-12(18)8-21-13-14-5-2-6-15-13/h2-7H,8H2,1H3,(H,16,18)
InChIKeyOWGBOIQLHBPUMY-UHFFFAOYSA-N
XLogP2.42
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-2-nitrophenyl)-2-pyrimidin-2-ylsulfanylacetamide?
The IUPAC name of N-(4-methyl-2-nitrophenyl)-2-pyrimidin-2-ylsulfanylacetamide (CID 9104680) is N-(4-methyl-2-nitrophenyl)-2-pyrimidin-2-ylsulfanylacetamide.
What is the SMILES notation for N-(4-methyl-2-nitrophenyl)-2-pyrimidin-2-ylsulfanylacetamide?
The canonical SMILES for N-(4-methyl-2-nitrophenyl)-2-pyrimidin-2-ylsulfanylacetamide is Cc1ccc(NC(=O)CSc2ncccn2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-methyl-2-nitrophenyl)-2-pyrimidin-2-ylsulfanylacetamide?
The InChIKey is OWGBOIQLHBPUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O3S/c1-9-3-4-10(11(7-9)17(19)20)16-12(18)8-21-13-14-5-2-6-15-13/h2-7H,8H2,1H3,(H,16,18).
What are the key properties of N-(4-methyl-2-nitrophenyl)-2-pyrimidin-2-ylsulfanylacetamide?
N-(4-methyl-2-nitrophenyl)-2-pyrimidin-2-ylsulfanylacetamide has a molecular weight of 304.33 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-2-nitrophenyl)-2-pyrimidin-2-ylsulfanylacetamide is sourced from PubChem (CID 9104680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).