4-[(5-bromo-2-pyridinyl)sulfanyl]-N'-hydroxy-3-nitrobenzenecarboximidamide

C12H9BrN4O3S — CID 77025014

IUPAC4-[(5-bromo-2-pyridinyl)sulfanyl]-N'-hydroxy-3-nitrobenzenecarboximidamide
SMILESNC(=NO)c1ccc(Sc2ccc(Br)cn2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H9BrN4O3S/c13-8-2-4-11(15-6-8)21-10-3-1-7(12(14)16-18)5-9(10)17(19)20/h1-6,18H,(H2,14,16)
InChIKeyVPMFCYMINHCWED-UHFFFAOYSA-N
MW369.20 g/mol
LogP3.00
Rot. Bonds4

About 4-[(5-bromo-2-pyridinyl)sulfanyl]-N'-hydroxy-3-nitrobenzenecarboximidamide

4-[(5-bromo-2-pyridinyl)sulfanyl]-N'-hydroxy-3-nitrobenzenecarboximidamide (PubChem CID 77025014) has the molecular formula C12H9BrN4O3S and a molecular weight of 369.20 g/mol. Its IUPAC name is 4-[(5-bromo-2-pyridinyl)sulfanyl]-N'-hydroxy-3-nitrobenzenecarboximidamide.

Molecular Properties

Compound Name4-[(5-bromo-2-pyridinyl)sulfanyl]-N'-hydroxy-3-nitrobenzenecarboximidamide
PubChem CID77025014
Molecular FormulaC12H9BrN4O3S
Molecular Weight369.20 g/mol
Exact Mass367.96
IUPAC Name4-[(5-bromo-2-pyridinyl)sulfanyl]-N'-hydroxy-3-nitrobenzenecarboximidamide
SMILESNC(=NO)c1ccc(Sc2ccc(Br)cn2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H9BrN4O3S/c13-8-2-4-11(15-6-8)21-10-3-1-7(12(14)16-18)5-9(10)17(19)20/h1-6,18H,(H2,14,16)
InChIKeyVPMFCYMINHCWED-UHFFFAOYSA-N
XLogP3.00
TPSA114.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.20
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-nitrobenzenecarboximidamide
CID 76937843
N'-hydroxy-4-(2-methylphenyl)sulfanyl-3-nitrobenzenecarboximidamide
CID 76935026
N'-hydroxy-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzenecarboximidamide
CID 76935082
N'-hydroxy-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzenecarboximidamide
CID 76976868
N'-hydroxy-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrobenzenecarboximidamide
CID 106922613
4-(4-bromophenoxy)-N'-hydroxy-3-nitrobenzenecarboximidamide
CID 76935020
4-(4-bromophenyl)sulfanyl-3-nitrobenzamide
CID 9283449
4-(4-bromopyrazol-1-yl)-N'-hydroxy-3-nitrobenzenecarboximidamide
CID 55037069
N'-hydroxy-5-nitro-6-pyridin-2-ylsulfanylpyridine-3-carboximidamide
CID 103471011
N'-hydroxy-4-(3-methoxypropylsulfanyl)-3-nitrobenzenecarboximidamide
CID 77008653
6-(4-fluorophenyl)sulfanyl-N'-hydroxy-5-nitropyridine-3-carboximidamide
CID 103471009
4-bromo-2-[(5-bromo-2-pyridinyl)sulfanyl]benzoic acid
CID 115382255

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-pyridinyl)sulfanyl]-N'-hydroxy-3-nitrobenzenecarboximidamide?
The IUPAC name of 4-[(5-bromo-2-pyridinyl)sulfanyl]-N'-hydroxy-3-nitrobenzenecarboximidamide (CID 77025014) is 4-[(5-bromo-2-pyridinyl)sulfanyl]-N'-hydroxy-3-nitrobenzenecarboximidamide.
What is the SMILES notation for 4-[(5-bromo-2-pyridinyl)sulfanyl]-N'-hydroxy-3-nitrobenzenecarboximidamide?
The canonical SMILES for 4-[(5-bromo-2-pyridinyl)sulfanyl]-N'-hydroxy-3-nitrobenzenecarboximidamide is NC(=NO)c1ccc(Sc2ccc(Br)cn2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(5-bromo-2-pyridinyl)sulfanyl]-N'-hydroxy-3-nitrobenzenecarboximidamide?
The InChIKey is VPMFCYMINHCWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN4O3S/c13-8-2-4-11(15-6-8)21-10-3-1-7(12(14)16-18)5-9(10)17(19)20/h1-6,18H,(H2,14,16).
What are the key properties of 4-[(5-bromo-2-pyridinyl)sulfanyl]-N'-hydroxy-3-nitrobenzenecarboximidamide?
4-[(5-bromo-2-pyridinyl)sulfanyl]-N'-hydroxy-3-nitrobenzenecarboximidamide has a molecular weight of 369.20 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-pyridinyl)sulfanyl]-N'-hydroxy-3-nitrobenzenecarboximidamide is sourced from PubChem (CID 77025014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).