2-bromo-N'-hydroxy-6-(1-methylpyrazol-4-yl)sulfanylbenzenecarboximidamide

C11H11BrN4OS — CID 114884308

IUPAC2-bromo-N'-hydroxy-6-(1-methylpyrazol-4-yl)sulfanylbenzenecarboximidamide
SMILESCn1cc(Sc2cccc(Br)c2/C(N)=N/O)cn1
InChIInChI=1S/C11H11BrN4OS/c1-16-6-7(5-14-16)18-9-4-2-3-8(12)10(9)11(13)15-17/h2-6,17H,1H3,(H2,13,15)
InChIKeyAHVXDPYFNKGTTI-UHFFFAOYSA-N
MW327.21 g/mol
LogP2.43
Rot. Bonds3

About 2-bromo-N'-hydroxy-6-(1-methylpyrazol-4-yl)sulfanylbenzenecarboximidamide

2-bromo-N'-hydroxy-6-(1-methylpyrazol-4-yl)sulfanylbenzenecarboximidamide (PubChem CID 114884308) has the molecular formula C11H11BrN4OS and a molecular weight of 327.21 g/mol. Its IUPAC name is 2-bromo-N'-hydroxy-6-(1-methylpyrazol-4-yl)sulfanylbenzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-N'-hydroxy-6-(1-methylpyrazol-4-yl)sulfanylbenzenecarboximidamide
PubChem CID114884308
Molecular FormulaC11H11BrN4OS
Molecular Weight327.21 g/mol
Exact Mass325.98
IUPAC Name2-bromo-N'-hydroxy-6-(1-methylpyrazol-4-yl)sulfanylbenzenecarboximidamide
SMILESCn1cc(Sc2cccc(Br)c2/C(N)=N/O)cn1
InChIInChI=1S/C11H11BrN4OS/c1-16-6-7(5-14-16)18-9-4-2-3-8(12)10(9)11(13)15-17/h2-6,17H,1H3,(H2,13,15)
InChIKeyAHVXDPYFNKGTTI-UHFFFAOYSA-N
XLogP2.43
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.21
LogP ≤ 52.43
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

2-bromo-N'-hydroxy-6-phenylsulfanylbenzenecarboximidamide
CID 114884262
2-bromo-6-(3-chlorophenyl)sulfanyl-N'-hydroxybenzenecarboximidamide
CID 114884313
2-bromo-6-(3,4-difluorophenyl)sulfanyl-N'-hydroxybenzenecarboximidamide
CID 114884290
4-bromo-2-(1-methylpyrazol-4-yl)sulfanylaniline
CID 65342219
1-[4-bromo-2-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanol
CID 82973683
[5-bromo-2-(1-methylpyrazol-4-yl)sulfanylphenyl]methanamine
CID 114893842
4-bromo-2-(1-methylpyrazol-4-yl)sulfanylbenzonitrile
CID 114905007
2-bromo-6-(1-ethylpyrazol-4-yl)oxy-N'-hydroxybenzenecarboximidamide
CID 114883564
2-bromo-6-(2,2-dimethylthiomorpholin-4-yl)-N'-hydroxybenzenecarboximidamide
CID 114883354
2-fluoro-N'-hydroxy-6-(4-methylphenyl)sulfanylbenzenecarboximidamide
CID 78981401
N-methyl-1-[2-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanamine
CID 61385294
4-(1-methylpyrazol-4-yl)sulfanylaniline
CID 61384658

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N'-hydroxy-6-(1-methylpyrazol-4-yl)sulfanylbenzenecarboximidamide?
The IUPAC name of 2-bromo-N'-hydroxy-6-(1-methylpyrazol-4-yl)sulfanylbenzenecarboximidamide (CID 114884308) is 2-bromo-N'-hydroxy-6-(1-methylpyrazol-4-yl)sulfanylbenzenecarboximidamide.
What is the SMILES notation for 2-bromo-N'-hydroxy-6-(1-methylpyrazol-4-yl)sulfanylbenzenecarboximidamide?
The canonical SMILES for 2-bromo-N'-hydroxy-6-(1-methylpyrazol-4-yl)sulfanylbenzenecarboximidamide is Cn1cc(Sc2cccc(Br)c2/C(N)=N/O)cn1.
What is the InChIKey of 2-bromo-N'-hydroxy-6-(1-methylpyrazol-4-yl)sulfanylbenzenecarboximidamide?
The InChIKey is AHVXDPYFNKGTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN4OS/c1-16-6-7(5-14-16)18-9-4-2-3-8(12)10(9)11(13)15-17/h2-6,17H,1H3,(H2,13,15).
What are the key properties of 2-bromo-N'-hydroxy-6-(1-methylpyrazol-4-yl)sulfanylbenzenecarboximidamide?
2-bromo-N'-hydroxy-6-(1-methylpyrazol-4-yl)sulfanylbenzenecarboximidamide has a molecular weight of 327.21 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N'-hydroxy-6-(1-methylpyrazol-4-yl)sulfanylbenzenecarboximidamide is sourced from PubChem (CID 114884308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).