N-(2,4-dibromo-6-nitrophenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide

C12H8Br2N4O4S — CID 5194361

IUPACN-(2,4-dibromo-6-nitrophenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nccc(=O)[nH]1)Nc1c(Br)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H8Br2N4O4S/c13-6-3-7(14)11(8(4-6)18(21)22)16-10(20)5-23-12-15-2-1-9(19)17-12/h1-4H,5H2,(H,16,20)(H,15,17,19)
InChIKeyCVZHORNYRCIQBO-UHFFFAOYSA-N
MW464.10 g/mol
LogP2.93
Rot. Bonds5

About N-(2,4-dibromo-6-nitrophenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide

N-(2,4-dibromo-6-nitrophenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 5194361) has the molecular formula C12H8Br2N4O4S and a molecular weight of 464.10 g/mol. Its IUPAC name is N-(2,4-dibromo-6-nitrophenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,4-dibromo-6-nitrophenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID5194361
Molecular FormulaC12H8Br2N4O4S
Molecular Weight464.10 g/mol
Exact Mass461.86
IUPAC NameN-(2,4-dibromo-6-nitrophenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nccc(=O)[nH]1)Nc1c(Br)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H8Br2N4O4S/c13-6-3-7(14)11(8(4-6)18(21)22)16-10(20)5-23-12-15-2-1-9(19)17-12/h1-4H,5H2,(H,16,20)(H,15,17,19)
InChIKeyCVZHORNYRCIQBO-UHFFFAOYSA-N
XLogP2.93
TPSA117.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.10
LogP ≤ 52.93
H-Bond Donors ≤ 52
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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Related Compounds

N-(4-nitrophenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 2960166
2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 860054
N-(2,4-dibromo-6-nitrophenyl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide
CID 5105064
N-methyl-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 39759075
N-(3-acetamidophenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 859978
N-[3-(4-ethoxyphenoxy)-5-nitrophenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 5061335
N-(2-cyanophenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 2978535
2,2,2-tribromo-N-(2,4-dibromo-6-nitrophenyl)acetamide
CID 139788843
2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 1286703
N-[2-(cyanomethylsulfanyl)phenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 9144056
N-benzhydryl-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 2212940
2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-phenyldiazenylphenyl)acetamide
CID 9144228

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dibromo-6-nitrophenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(2,4-dibromo-6-nitrophenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (CID 5194361) is N-(2,4-dibromo-6-nitrophenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2,4-dibromo-6-nitrophenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2,4-dibromo-6-nitrophenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is O=C(CSc1nccc(=O)[nH]1)Nc1c(Br)cc(Br)cc1[N+](=O)[O-].
What is the InChIKey of N-(2,4-dibromo-6-nitrophenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is CVZHORNYRCIQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Br2N4O4S/c13-6-3-7(14)11(8(4-6)18(21)22)16-10(20)5-23-12-15-2-1-9(19)17-12/h1-4H,5H2,(H,16,20)(H,15,17,19).
What are the key properties of N-(2,4-dibromo-6-nitrophenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
N-(2,4-dibromo-6-nitrophenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 464.10 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dibromo-6-nitrophenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 5194361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).