5-bromo-N'-hydroxy-2-propan-2-ylsulfanylbenzenecarboximidamide

C10H13BrN2OS — CID 114893539

IUPAC5-bromo-N'-hydroxy-2-propan-2-ylsulfanylbenzenecarboximidamide
SMILESCC(C)Sc1ccc(Br)cc1/C(N)=N/O
InChIInChI=1S/C10H13BrN2OS/c1-6(2)15-9-4-3-7(11)5-8(9)10(12)13-14/h3-6,14H,1-2H3,(H2,12,13)
InChIKeyKMIULJPUBOYQJA-UHFFFAOYSA-N
MW289.20 g/mol
LogP3.04
Rot. Bonds3

About 5-bromo-N'-hydroxy-2-propan-2-ylsulfanylbenzenecarboximidamide

5-bromo-N'-hydroxy-2-propan-2-ylsulfanylbenzenecarboximidamide (PubChem CID 114893539) has the molecular formula C10H13BrN2OS and a molecular weight of 289.20 g/mol. Its IUPAC name is 5-bromo-N'-hydroxy-2-propan-2-ylsulfanylbenzenecarboximidamide.

Molecular Properties

Compound Name5-bromo-N'-hydroxy-2-propan-2-ylsulfanylbenzenecarboximidamide
PubChem CID114893539
Molecular FormulaC10H13BrN2OS
Molecular Weight289.20 g/mol
Exact Mass287.99
IUPAC Name5-bromo-N'-hydroxy-2-propan-2-ylsulfanylbenzenecarboximidamide
SMILESCC(C)Sc1ccc(Br)cc1/C(N)=N/O
InChIInChI=1S/C10H13BrN2OS/c1-6(2)15-9-4-3-7(11)5-8(9)10(12)13-14/h3-6,14H,1-2H3,(H2,12,13)
InChIKeyKMIULJPUBOYQJA-UHFFFAOYSA-N
XLogP3.04
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.20
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-2-(2-chlorophenyl)sulfanyl-N'-hydroxybenzenecarboximidamide
CID 114893506
5-bromo-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-N'-hydroxybenzenecarboximidamide
CID 102924955
5-bromo-N'-hydroxy-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzenecarboximidamide
CID 114893517
5-bromo-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 123754109
5-bromo-N'-hydroxy-2-pyrazin-2-ylsulfanylbenzenecarboximidamide
CID 137004433
5-bromo-2-[ethyl(propan-2-yl)amino]-N'-hydroxybenzenecarboximidamide
CID 114892388
5-bromo-2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide
CID 114893582
5-bromo-2-[butan-2-yl(ethyl)amino]-N'-hydroxybenzenecarboximidamide
CID 114892396
5-bromo-N'-hydroxy-2-(1-phenylethoxy)benzenecarboximidamide
CID 114892713
5-bromo-2-[cyclopropyl(methyl)amino]-N'-hydroxybenzenecarboximidamide
CID 114892387
2-butan-2-ylsulfanyl-5-chloro-N'-hydroxybenzenecarboximidamide
CID 76944700
2-butan-2-ylsulfanyl-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77004102

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N'-hydroxy-2-propan-2-ylsulfanylbenzenecarboximidamide?
The IUPAC name of 5-bromo-N'-hydroxy-2-propan-2-ylsulfanylbenzenecarboximidamide (CID 114893539) is 5-bromo-N'-hydroxy-2-propan-2-ylsulfanylbenzenecarboximidamide.
What is the SMILES notation for 5-bromo-N'-hydroxy-2-propan-2-ylsulfanylbenzenecarboximidamide?
The canonical SMILES for 5-bromo-N'-hydroxy-2-propan-2-ylsulfanylbenzenecarboximidamide is CC(C)Sc1ccc(Br)cc1/C(N)=N/O.
What is the InChIKey of 5-bromo-N'-hydroxy-2-propan-2-ylsulfanylbenzenecarboximidamide?
The InChIKey is KMIULJPUBOYQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2OS/c1-6(2)15-9-4-3-7(11)5-8(9)10(12)13-14/h3-6,14H,1-2H3,(H2,12,13).
What are the key properties of 5-bromo-N'-hydroxy-2-propan-2-ylsulfanylbenzenecarboximidamide?
5-bromo-N'-hydroxy-2-propan-2-ylsulfanylbenzenecarboximidamide has a molecular weight of 289.20 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N'-hydroxy-2-propan-2-ylsulfanylbenzenecarboximidamide is sourced from PubChem (CID 114893539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).