5-fluoro-2-(methylsulfanylmethyl)benzenecarboximidamide

C9H11FN2S — CID 63291251

IUPAC5-fluoro-2-(methylsulfanylmethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(F)ccc1CSC
InChIInChI=1S/C9H11FN2S/c1-13-5-6-2-3-7(10)4-8(6)9(11)12/h2-4H,5H2,1H3,(H3,11,12)
InChIKeyASXIBEZHLWLVHQ-UHFFFAOYSA-N
MW198.27 g/mol
LogP1.97
Rot. Bonds3

About 5-fluoro-2-(methylsulfanylmethyl)benzenecarboximidamide

5-fluoro-2-(methylsulfanylmethyl)benzenecarboximidamide (PubChem CID 63291251) has the molecular formula C9H11FN2S and a molecular weight of 198.27 g/mol. Its IUPAC name is 5-fluoro-2-(methylsulfanylmethyl)benzenecarboximidamide.

Molecular Properties

Compound Name5-fluoro-2-(methylsulfanylmethyl)benzenecarboximidamide
PubChem CID63291251
Molecular FormulaC9H11FN2S
Molecular Weight198.27 g/mol
Exact Mass198.06
IUPAC Name5-fluoro-2-(methylsulfanylmethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(F)ccc1CSC
InChIInChI=1S/C9H11FN2S/c1-13-5-6-2-3-7(10)4-8(6)9(11)12/h2-4H,5H2,1H3,(H3,11,12)
InChIKeyASXIBEZHLWLVHQ-UHFFFAOYSA-N
XLogP1.97
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-2-(propan-2-ylsulfanylmethyl)benzenecarboximidamide
CID 63291250
5-fluoro-2-[(3-methylphenyl)methylsulfanylmethyl]benzenecarboximidamide
CID 63291473
5-fluoro-2-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzenecarboximidamide
CID 63291341
5-fluoro-2-(1H-imidazol-2-ylsulfanylmethyl)benzenecarboximidamide
CID 114000764
2-(butoxymethyl)-5-fluorobenzenecarboximidamide
CID 63291033
5-fluoro-2-[[methyl(pentan-3-yl)amino]methyl]benzenecarboximidamide
CID 63290840
2-[(2-ethylphenoxy)methyl]-5-fluorobenzenecarboximidamide
CID 63291072
2-[(3,4-dimethylphenoxy)methyl]-5-fluorobenzenecarboximidamide
CID 63290640
2-[[(4-bromophenyl)methyl-methylamino]methyl]-5-fluorobenzenecarboximidamide
CID 63290672
2-[(N-ethylanilino)methyl]-5-fluorobenzenecarboximidamide
CID 63290879
2-[[2-ethoxyethyl(methyl)amino]methyl]-5-fluorobenzenecarboximidamide
CID 81056626
2-[(4-bromophenoxy)methyl]-5-fluorobenzenecarboximidamide
CID 63290597

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(methylsulfanylmethyl)benzenecarboximidamide?
The IUPAC name of 5-fluoro-2-(methylsulfanylmethyl)benzenecarboximidamide (CID 63291251) is 5-fluoro-2-(methylsulfanylmethyl)benzenecarboximidamide.
What is the SMILES notation for 5-fluoro-2-(methylsulfanylmethyl)benzenecarboximidamide?
The canonical SMILES for 5-fluoro-2-(methylsulfanylmethyl)benzenecarboximidamide is [H]/N=C(\N)c1cc(F)ccc1CSC.
What is the InChIKey of 5-fluoro-2-(methylsulfanylmethyl)benzenecarboximidamide?
The InChIKey is ASXIBEZHLWLVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN2S/c1-13-5-6-2-3-7(10)4-8(6)9(11)12/h2-4H,5H2,1H3,(H3,11,12).
What are the key properties of 5-fluoro-2-(methylsulfanylmethyl)benzenecarboximidamide?
5-fluoro-2-(methylsulfanylmethyl)benzenecarboximidamide has a molecular weight of 198.27 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(methylsulfanylmethyl)benzenecarboximidamide is sourced from PubChem (CID 63291251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).