4-bromo-N'-hydroxy-2-pyrimidin-4-ylsulfanylbenzenecarboximidamide

C11H9BrN4OS — CID 114905123

IUPAC4-bromo-N'-hydroxy-2-pyrimidin-4-ylsulfanylbenzenecarboximidamide
SMILESN/C(=N/O)c1ccc(Br)cc1Sc1ccncn1
InChIInChI=1S/C11H9BrN4OS/c12-7-1-2-8(11(13)16-17)9(5-7)18-10-3-4-14-6-15-10/h1-6,17H,(H2,13,16)
InChIKeyPJYIECVMPTWAMH-UHFFFAOYSA-N
MW325.19 g/mol
LogP2.48
Rot. Bonds3

About 4-bromo-N'-hydroxy-2-pyrimidin-4-ylsulfanylbenzenecarboximidamide

4-bromo-N'-hydroxy-2-pyrimidin-4-ylsulfanylbenzenecarboximidamide (PubChem CID 114905123) has the molecular formula C11H9BrN4OS and a molecular weight of 325.19 g/mol. Its IUPAC name is 4-bromo-N'-hydroxy-2-pyrimidin-4-ylsulfanylbenzenecarboximidamide.

Molecular Properties

Compound Name4-bromo-N'-hydroxy-2-pyrimidin-4-ylsulfanylbenzenecarboximidamide
PubChem CID114905123
Molecular FormulaC11H9BrN4OS
Molecular Weight325.19 g/mol
Exact Mass323.97
IUPAC Name4-bromo-N'-hydroxy-2-pyrimidin-4-ylsulfanylbenzenecarboximidamide
SMILESN/C(=N/O)c1ccc(Br)cc1Sc1ccncn1
InChIInChI=1S/C11H9BrN4OS/c12-7-1-2-8(11(13)16-17)9(5-7)18-10-3-4-14-6-15-10/h1-6,17H,(H2,13,16)
InChIKeyPJYIECVMPTWAMH-UHFFFAOYSA-N
XLogP2.48
TPSA84.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.19
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

5-bromo-N'-hydroxy-2-pyrazin-2-ylsulfanylbenzenecarboximidamide
CID 137004433
4-bromo-2-(2,5-dichlorophenyl)sulfanyl-N'-hydroxybenzenecarboximidamide
CID 114905058
4-bromo-N'-hydroxy-2-(1-methyltetrazol-5-yl)sulfanylbenzenecarboximidamide
CID 137000762
4-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide
CID 114905121
N'-hydroxy-2-pyrimidin-4-ylsulfanylpyrimidine-4-carboximidamide
CID 136678466
N'-hydroxy-2-pyridin-2-ylsulfanylbenzenecarboximidamide
CID 43200069
5-fluoro-N'-hydroxy-2-(pyrimidin-4-ylsulfanylmethyl)benzenecarboximidamide
CID 55226321
1-(3-bromo-4-pyrimidin-4-ylsulfanylphenyl)ethanone
CID 63697289
5-bromo-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-N'-hydroxybenzenecarboximidamide
CID 102924955
4-bromo-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide
CID 114905115
5-bromo-N'-hydroxy-2-(3-pyridin-4-ylpropoxy)benzenecarboximidamide
CID 114892744
4-[(5-bromo-2-pyridinyl)sulfanyl]-N'-hydroxy-3-nitrobenzenecarboximidamide
CID 77025014

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N'-hydroxy-2-pyrimidin-4-ylsulfanylbenzenecarboximidamide?
The IUPAC name of 4-bromo-N'-hydroxy-2-pyrimidin-4-ylsulfanylbenzenecarboximidamide (CID 114905123) is 4-bromo-N'-hydroxy-2-pyrimidin-4-ylsulfanylbenzenecarboximidamide.
What is the SMILES notation for 4-bromo-N'-hydroxy-2-pyrimidin-4-ylsulfanylbenzenecarboximidamide?
The canonical SMILES for 4-bromo-N'-hydroxy-2-pyrimidin-4-ylsulfanylbenzenecarboximidamide is N/C(=N/O)c1ccc(Br)cc1Sc1ccncn1.
What is the InChIKey of 4-bromo-N'-hydroxy-2-pyrimidin-4-ylsulfanylbenzenecarboximidamide?
The InChIKey is PJYIECVMPTWAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN4OS/c12-7-1-2-8(11(13)16-17)9(5-7)18-10-3-4-14-6-15-10/h1-6,17H,(H2,13,16).
What are the key properties of 4-bromo-N'-hydroxy-2-pyrimidin-4-ylsulfanylbenzenecarboximidamide?
4-bromo-N'-hydroxy-2-pyrimidin-4-ylsulfanylbenzenecarboximidamide has a molecular weight of 325.19 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N'-hydroxy-2-pyrimidin-4-ylsulfanylbenzenecarboximidamide is sourced from PubChem (CID 114905123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).