4-bromo-N'-hydroxy-2-[methyl(thiolan-3-yl)amino]benzenecarboximidamide

C12H16BrN3OS — CID 114903894

IUPAC4-bromo-N'-hydroxy-2-[methyl(thiolan-3-yl)amino]benzenecarboximidamide
SMILESCN(c1cc(Br)ccc1/C(N)=N/O)C1CCSC1
InChIInChI=1S/C12H16BrN3OS/c1-16(9-4-5-18-7-9)11-6-8(13)2-3-10(11)12(14)15-17/h2-3,6,9,17H,4-5,7H2,1H3,(H2,14,15)
InChIKeyPOHYTOVWRPKOBE-UHFFFAOYSA-N
MW330.25 g/mol
LogP2.49
Rot. Bonds3

About 4-bromo-N'-hydroxy-2-[methyl(thiolan-3-yl)amino]benzenecarboximidamide

4-bromo-N'-hydroxy-2-[methyl(thiolan-3-yl)amino]benzenecarboximidamide (PubChem CID 114903894) has the molecular formula C12H16BrN3OS and a molecular weight of 330.25 g/mol. Its IUPAC name is 4-bromo-N'-hydroxy-2-[methyl(thiolan-3-yl)amino]benzenecarboximidamide.

Molecular Properties

Compound Name4-bromo-N'-hydroxy-2-[methyl(thiolan-3-yl)amino]benzenecarboximidamide
PubChem CID114903894
Molecular FormulaC12H16BrN3OS
Molecular Weight330.25 g/mol
Exact Mass329.02
IUPAC Name4-bromo-N'-hydroxy-2-[methyl(thiolan-3-yl)amino]benzenecarboximidamide
SMILESCN(c1cc(Br)ccc1/C(N)=N/O)C1CCSC1
InChIInChI=1S/C12H16BrN3OS/c1-16(9-4-5-18-7-9)11-6-8(13)2-3-10(11)12(14)15-17/h2-3,6,9,17H,4-5,7H2,1H3,(H2,14,15)
InChIKeyPOHYTOVWRPKOBE-UHFFFAOYSA-N
XLogP2.49
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-3-fluoro-N'-hydroxy-4-[methyl(thiolan-3-yl)amino]benzenecarboximidamide
CID 107535827
4-bromo-2-N-methyl-2-N-(thiolan-3-yl)benzene-1,2-diamine
CID 65343311
N'-hydroxy-2-methyl-4-[methyl(thiolan-3-yl)amino]benzenecarboximidamide
CID 81277874
4-bromo-2-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxybenzenecarboximidamide
CID 114903918
N'-hydroxy-2-[methyl(thiolan-3-yl)amino]-5-(trifluoromethyl)benzenecarboximidamide
CID 43296689
5-bromo-2-[cyclopropyl(methyl)amino]-N'-hydroxybenzenecarboximidamide
CID 114892387
4-bromo-2-(N,4-dimethylanilino)-N'-hydroxybenzenecarboximidamide
CID 114904027
5-bromo-N'-hydroxy-2-[methyl-(3-methylcyclohexyl)amino]benzenecarboximidamide
CID 114892468
2-[cyclohexyl(methyl)amino]-N'-hydroxy-4-methylbenzenecarboximidamide
CID 76938790
N-[4-bromo-2-(methylaminomethyl)phenyl]-N-methylthiolan-3-amine
CID 114061750
3-bromo-4-[methyl(thiolan-3-yl)amino]benzenecarbothioamide
CID 82804712
4-bromo-N'-hydroxy-2-(4-methoxy-N-methylanilino)benzenecarboximidamide
CID 114904020

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N'-hydroxy-2-[methyl(thiolan-3-yl)amino]benzenecarboximidamide?
The IUPAC name of 4-bromo-N'-hydroxy-2-[methyl(thiolan-3-yl)amino]benzenecarboximidamide (CID 114903894) is 4-bromo-N'-hydroxy-2-[methyl(thiolan-3-yl)amino]benzenecarboximidamide.
What is the SMILES notation for 4-bromo-N'-hydroxy-2-[methyl(thiolan-3-yl)amino]benzenecarboximidamide?
The canonical SMILES for 4-bromo-N'-hydroxy-2-[methyl(thiolan-3-yl)amino]benzenecarboximidamide is CN(c1cc(Br)ccc1/C(N)=N/O)C1CCSC1.
What is the InChIKey of 4-bromo-N'-hydroxy-2-[methyl(thiolan-3-yl)amino]benzenecarboximidamide?
The InChIKey is POHYTOVWRPKOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3OS/c1-16(9-4-5-18-7-9)11-6-8(13)2-3-10(11)12(14)15-17/h2-3,6,9,17H,4-5,7H2,1H3,(H2,14,15).
What are the key properties of 4-bromo-N'-hydroxy-2-[methyl(thiolan-3-yl)amino]benzenecarboximidamide?
4-bromo-N'-hydroxy-2-[methyl(thiolan-3-yl)amino]benzenecarboximidamide has a molecular weight of 330.25 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N'-hydroxy-2-[methyl(thiolan-3-yl)amino]benzenecarboximidamide is sourced from PubChem (CID 114903894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).