2-[(4-bromo-3-nitrophenyl)methylsulfanyl]pyrimidine

C11H8BrN3O2S — CID 113335384

IUPAC2-[(4-bromo-3-nitrophenyl)methylsulfanyl]pyrimidine
SMILESO=[N+]([O-])c1cc(CSc2ncccn2)ccc1Br
InChIInChI=1S/C11H8BrN3O2S/c12-9-3-2-8(6-10(9)15(16)17)7-18-11-13-4-1-5-14-11/h1-6H,7H2
InChIKeyNLGYSVXEFMZOQM-UHFFFAOYSA-N
MW326.18 g/mol
LogP3.44
Rot. Bonds4

About 2-[(4-bromo-3-nitrophenyl)methylsulfanyl]pyrimidine

2-[(4-bromo-3-nitrophenyl)methylsulfanyl]pyrimidine (PubChem CID 113335384) has the molecular formula C11H8BrN3O2S and a molecular weight of 326.18 g/mol. Its IUPAC name is 2-[(4-bromo-3-nitrophenyl)methylsulfanyl]pyrimidine.

Molecular Properties

Compound Name2-[(4-bromo-3-nitrophenyl)methylsulfanyl]pyrimidine
PubChem CID113335384
Molecular FormulaC11H8BrN3O2S
Molecular Weight326.18 g/mol
Exact Mass324.95
IUPAC Name2-[(4-bromo-3-nitrophenyl)methylsulfanyl]pyrimidine
SMILESO=[N+]([O-])c1cc(CSc2ncccn2)ccc1Br
InChIInChI=1S/C11H8BrN3O2S/c12-9-3-2-8(6-10(9)15(16)17)7-18-11-13-4-1-5-14-11/h1-6H,7H2
InChIKeyNLGYSVXEFMZOQM-UHFFFAOYSA-N
XLogP3.44
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.18
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-[(4-bromo-3-nitrophenyl)methylsulfanyl]-3-chloropyridine
CID 115558295
2-[(4-bromo-3-nitrophenyl)methylsulfanyl]pyrazine
CID 113335400
5-[(4-bromo-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 115558232
1-bromo-4-[(2-fluorophenyl)sulfanylmethyl]-2-nitrobenzene
CID 113335380
5-[(4-bromo-3-nitrophenyl)methylsulfanyl]-3-methyl-1,2,4-thiadiazole
CID 115558308
1-bromo-2-nitro-4-(propylsulfanylmethyl)benzene
CID 115558251
2-[(4-bromophenyl)methylsulfanyl]pyrimidine
CID 19727890
3-[(4-bromo-3-nitrophenyl)methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 115557909
2-[(4-chloro-3-nitrophenyl)methylsulfanyl]pyrimidine-4,6-diamine
CID 61297511
N-[(4-bromo-3-nitrophenyl)methyl]hydroxylamine
CID 82687440
N-[(4-bromo-3-nitrophenyl)methyl]-2-phenylpropan-1-amine
CID 43223332
1-bromo-4-[4-[[4-(4-bromo-3-nitrophenyl)phenyl]methyl]phenyl]-2-nitrobenzene
CID 57260820

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-nitrophenyl)methylsulfanyl]pyrimidine?
The IUPAC name of 2-[(4-bromo-3-nitrophenyl)methylsulfanyl]pyrimidine (CID 113335384) is 2-[(4-bromo-3-nitrophenyl)methylsulfanyl]pyrimidine.
What is the SMILES notation for 2-[(4-bromo-3-nitrophenyl)methylsulfanyl]pyrimidine?
The canonical SMILES for 2-[(4-bromo-3-nitrophenyl)methylsulfanyl]pyrimidine is O=[N+]([O-])c1cc(CSc2ncccn2)ccc1Br.
What is the InChIKey of 2-[(4-bromo-3-nitrophenyl)methylsulfanyl]pyrimidine?
The InChIKey is NLGYSVXEFMZOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrN3O2S/c12-9-3-2-8(6-10(9)15(16)17)7-18-11-13-4-1-5-14-11/h1-6H,7H2.
What are the key properties of 2-[(4-bromo-3-nitrophenyl)methylsulfanyl]pyrimidine?
2-[(4-bromo-3-nitrophenyl)methylsulfanyl]pyrimidine has a molecular weight of 326.18 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3-nitrophenyl)methylsulfanyl]pyrimidine is sourced from PubChem (CID 113335384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).