2-(3,4-difluorophenyl)sulfanyl-N'-hydroxy-4,6-dimethylpyridine-3-carboximidamide

C14H13F2N3OS — CID 61177139

IUPAC2-(3,4-difluorophenyl)sulfanyl-N'-hydroxy-4,6-dimethylpyridine-3-carboximidamide
SMILESCc1cc(C)c(C(N)=NO)c(Sc2ccc(F)c(F)c2)n1
InChIInChI=1S/C14H13F2N3OS/c1-7-5-8(2)18-14(12(7)13(17)19-20)21-9-3-4-10(15)11(16)6-9/h3-6,20H,1-2H3,(H2,17,19)
InChIKeyYQBHNJKLOQIDDB-UHFFFAOYSA-N
MW309.34 g/mol
LogP3.22
Rot. Bonds3

About 2-(3,4-difluorophenyl)sulfanyl-N'-hydroxy-4,6-dimethylpyridine-3-carboximidamide

2-(3,4-difluorophenyl)sulfanyl-N'-hydroxy-4,6-dimethylpyridine-3-carboximidamide (PubChem CID 61177139) has the molecular formula C14H13F2N3OS and a molecular weight of 309.34 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)sulfanyl-N'-hydroxy-4,6-dimethylpyridine-3-carboximidamide.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)sulfanyl-N'-hydroxy-4,6-dimethylpyridine-3-carboximidamide
PubChem CID61177139
Molecular FormulaC14H13F2N3OS
Molecular Weight309.34 g/mol
Exact Mass309.07
IUPAC Name2-(3,4-difluorophenyl)sulfanyl-N'-hydroxy-4,6-dimethylpyridine-3-carboximidamide
SMILESCc1cc(C)c(C(N)=NO)c(Sc2ccc(F)c(F)c2)n1
InChIInChI=1S/C14H13F2N3OS/c1-7-5-8(2)18-14(12(7)13(17)19-20)21-9-3-4-10(15)11(16)6-9/h3-6,20H,1-2H3,(H2,17,19)
InChIKeyYQBHNJKLOQIDDB-UHFFFAOYSA-N
XLogP3.22
TPSA71.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 53.22
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-(3,4-difluorophenyl)sulfanyl-N'-hydroxy-4,6-dimethylpyridine-3-carboximidamide?
The IUPAC name of 2-(3,4-difluorophenyl)sulfanyl-N'-hydroxy-4,6-dimethylpyridine-3-carboximidamide (CID 61177139) is 2-(3,4-difluorophenyl)sulfanyl-N'-hydroxy-4,6-dimethylpyridine-3-carboximidamide.
What is the SMILES notation for 2-(3,4-difluorophenyl)sulfanyl-N'-hydroxy-4,6-dimethylpyridine-3-carboximidamide?
The canonical SMILES for 2-(3,4-difluorophenyl)sulfanyl-N'-hydroxy-4,6-dimethylpyridine-3-carboximidamide is Cc1cc(C)c(C(N)=NO)c(Sc2ccc(F)c(F)c2)n1.
What is the InChIKey of 2-(3,4-difluorophenyl)sulfanyl-N'-hydroxy-4,6-dimethylpyridine-3-carboximidamide?
The InChIKey is YQBHNJKLOQIDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2N3OS/c1-7-5-8(2)18-14(12(7)13(17)19-20)21-9-3-4-10(15)11(16)6-9/h3-6,20H,1-2H3,(H2,17,19).
What are the key properties of 2-(3,4-difluorophenyl)sulfanyl-N'-hydroxy-4,6-dimethylpyridine-3-carboximidamide?
2-(3,4-difluorophenyl)sulfanyl-N'-hydroxy-4,6-dimethylpyridine-3-carboximidamide has a molecular weight of 309.34 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)sulfanyl-N'-hydroxy-4,6-dimethylpyridine-3-carboximidamide is sourced from PubChem (CID 61177139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).