2-[(5-bromo-2-pyridinyl)sulfanylmethyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

C9H9BrF3N3OS — CID 103371357

IUPAC2-[(5-bromo-2-pyridinyl)sulfanylmethyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESN/C(=N/O)C(CSc1ccc(Br)cn1)C(F)(F)F
InChIInChI=1S/C9H9BrF3N3OS/c10-5-1-2-7(15-3-5)18-4-6(8(14)16-17)9(11,12)13/h1-3,6,17H,4H2,(H2,14,16)
InChIKeyIKBHUPOIDKHQAF-UHFFFAOYSA-N
MW344.16 g/mol
LogP2.86
Rot. Bonds4

About 2-[(5-bromo-2-pyridinyl)sulfanylmethyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

2-[(5-bromo-2-pyridinyl)sulfanylmethyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (PubChem CID 103371357) has the molecular formula C9H9BrF3N3OS and a molecular weight of 344.16 g/mol. Its IUPAC name is 2-[(5-bromo-2-pyridinyl)sulfanylmethyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name2-[(5-bromo-2-pyridinyl)sulfanylmethyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
PubChem CID103371357
Molecular FormulaC9H9BrF3N3OS
Molecular Weight344.16 g/mol
Exact Mass342.96
IUPAC Name2-[(5-bromo-2-pyridinyl)sulfanylmethyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESN/C(=N/O)C(CSc1ccc(Br)cn1)C(F)(F)F
InChIInChI=1S/C9H9BrF3N3OS/c10-5-1-2-7(15-3-5)18-4-6(8(14)16-17)9(11,12)13/h1-3,6,17H,4H2,(H2,14,16)
InChIKeyIKBHUPOIDKHQAF-UHFFFAOYSA-N
XLogP2.86
TPSA71.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.16
LogP ≤ 52.86
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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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-pyridinyl)sulfanylmethyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The IUPAC name of 2-[(5-bromo-2-pyridinyl)sulfanylmethyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (CID 103371357) is 2-[(5-bromo-2-pyridinyl)sulfanylmethyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.
What is the SMILES notation for 2-[(5-bromo-2-pyridinyl)sulfanylmethyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The canonical SMILES for 2-[(5-bromo-2-pyridinyl)sulfanylmethyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is N/C(=N/O)C(CSc1ccc(Br)cn1)C(F)(F)F.
What is the InChIKey of 2-[(5-bromo-2-pyridinyl)sulfanylmethyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The InChIKey is IKBHUPOIDKHQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF3N3OS/c10-5-1-2-7(15-3-5)18-4-6(8(14)16-17)9(11,12)13/h1-3,6,17H,4H2,(H2,14,16).
What are the key properties of 2-[(5-bromo-2-pyridinyl)sulfanylmethyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
2-[(5-bromo-2-pyridinyl)sulfanylmethyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide has a molecular weight of 344.16 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-pyridinyl)sulfanylmethyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is sourced from PubChem (CID 103371357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).