2-(4-bromophenyl)sulfanyl-N'-hydroxybutanimidamide

C10H13BrN2OS — CID 76915921

IUPAC2-(4-bromophenyl)sulfanyl-N'-hydroxybutanimidamide
SMILESCCC(Sc1ccc(Br)cc1)C(N)=NO
InChIInChI=1S/C10H13BrN2OS/c1-2-9(10(12)13-14)15-8-5-3-7(11)4-6-8/h3-6,9,14H,2H2,1H3,(H2,12,13)
InChIKeyIDTKQBFNYSHYNX-UHFFFAOYSA-N
MW289.20 g/mol
LogP3.07
Rot. Bonds4

About 2-(4-bromophenyl)sulfanyl-N'-hydroxybutanimidamide

2-(4-bromophenyl)sulfanyl-N'-hydroxybutanimidamide (PubChem CID 76915921) has the molecular formula C10H13BrN2OS and a molecular weight of 289.20 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfanyl-N'-hydroxybutanimidamide.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfanyl-N'-hydroxybutanimidamide
PubChem CID76915921
Molecular FormulaC10H13BrN2OS
Molecular Weight289.20 g/mol
Exact Mass287.99
IUPAC Name2-(4-bromophenyl)sulfanyl-N'-hydroxybutanimidamide
SMILESCCC(Sc1ccc(Br)cc1)C(N)=NO
InChIInChI=1S/C10H13BrN2OS/c1-2-9(10(12)13-14)15-8-5-3-7(11)4-6-8/h3-6,9,14H,2H2,1H3,(H2,12,13)
InChIKeyIDTKQBFNYSHYNX-UHFFFAOYSA-N
XLogP3.07
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.20
LogP ≤ 53.07
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfanyl-N'-hydroxybutanimidamide?
The IUPAC name of 2-(4-bromophenyl)sulfanyl-N'-hydroxybutanimidamide (CID 76915921) is 2-(4-bromophenyl)sulfanyl-N'-hydroxybutanimidamide.
What is the SMILES notation for 2-(4-bromophenyl)sulfanyl-N'-hydroxybutanimidamide?
The canonical SMILES for 2-(4-bromophenyl)sulfanyl-N'-hydroxybutanimidamide is CCC(Sc1ccc(Br)cc1)C(N)=NO.
What is the InChIKey of 2-(4-bromophenyl)sulfanyl-N'-hydroxybutanimidamide?
The InChIKey is IDTKQBFNYSHYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2OS/c1-2-9(10(12)13-14)15-8-5-3-7(11)4-6-8/h3-6,9,14H,2H2,1H3,(H2,12,13).
What are the key properties of 2-(4-bromophenyl)sulfanyl-N'-hydroxybutanimidamide?
2-(4-bromophenyl)sulfanyl-N'-hydroxybutanimidamide has a molecular weight of 289.20 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfanyl-N'-hydroxybutanimidamide is sourced from PubChem (CID 76915921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).