2-bromo-4-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]aniline

C15H11BrN4O2S — CID 133379838

IUPAC2-bromo-4-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]aniline
SMILESO=[N+]([O-])c1ccc(NCc2nnc(-c3ccccc3)s2)c(Br)c1
InChIInChI=1S/C15H11BrN4O2S/c16-12-8-11(20(21)22)6-7-13(12)17-9-14-18-19-15(23-14)10-4-2-1-3-5-10/h1-8,17H,9H2
InChIKeyLQVADJXBWHVENF-UHFFFAOYSA-N
MW391.25 g/mol
LogP4.49
Rot. Bonds5

About 2-bromo-4-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]aniline

2-bromo-4-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]aniline (PubChem CID 133379838) has the molecular formula C15H11BrN4O2S and a molecular weight of 391.25 g/mol. Its IUPAC name is 2-bromo-4-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name2-bromo-4-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]aniline
PubChem CID133379838
Molecular FormulaC15H11BrN4O2S
Molecular Weight391.25 g/mol
Exact Mass389.98
IUPAC Name2-bromo-4-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]aniline
SMILESO=[N+]([O-])c1ccc(NCc2nnc(-c3ccccc3)s2)c(Br)c1
InChIInChI=1S/C15H11BrN4O2S/c16-12-8-11(20(21)22)6-7-13(12)17-9-14-18-19-15(23-14)10-4-2-1-3-5-10/h1-8,17H,9H2
InChIKeyLQVADJXBWHVENF-UHFFFAOYSA-N
XLogP4.49
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.25
LogP ≤ 54.49
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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Related Compounds

5-nitro-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylamino]benzenesulfonamide
CID 133379886
6-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]quinolin-2-amine
CID 133379936
3-methyl-5-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]pyridin-2-amine
CID 133380091
2-bromo-N-[(2-bromophenyl)methyl]-4-nitroaniline
CID 43742303
2-bromo-4-nitro-N-(thiophen-3-ylmethyl)aniline
CID 43742266
2-bromo-4-nitro-N-(2-phenylethyl)aniline
CID 2767749
2-bromo-N-[(5-bromothiophen-2-yl)methyl]-4-nitroaniline
CID 43742297
2-bromo-4-nitro-N-[(2-nitrophenyl)methyl]aniline
CID 43742189
5-chloro-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)methylamino]benzonitrile
CID 133379909
2-bromo-N-[(4-ethylphenyl)methyl]-4-nitroaniline
CID 43742237
2-bromo-4-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 60812585
N-(1-benzofuran-2-ylmethyl)-2-bromo-4-nitroaniline
CID 43742194

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]aniline?
The IUPAC name of 2-bromo-4-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]aniline (CID 133379838) is 2-bromo-4-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]aniline.
What is the SMILES notation for 2-bromo-4-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]aniline?
The canonical SMILES for 2-bromo-4-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]aniline is O=[N+]([O-])c1ccc(NCc2nnc(-c3ccccc3)s2)c(Br)c1.
What is the InChIKey of 2-bromo-4-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]aniline?
The InChIKey is LQVADJXBWHVENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN4O2S/c16-12-8-11(20(21)22)6-7-13(12)17-9-14-18-19-15(23-14)10-4-2-1-3-5-10/h1-8,17H,9H2.
What are the key properties of 2-bromo-4-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]aniline?
2-bromo-4-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]aniline has a molecular weight of 391.25 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]aniline is sourced from PubChem (CID 133379838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).