5-fluoro-2-(propan-2-ylsulfanylmethyl)benzenecarboximidamide

C11H15FN2S — CID 63291250

IUPAC5-fluoro-2-(propan-2-ylsulfanylmethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(F)ccc1CSC(C)C
InChIInChI=1S/C11H15FN2S/c1-7(2)15-6-8-3-4-9(12)5-10(8)11(13)14/h3-5,7H,6H2,1-2H3,(H3,13,14)
InChIKeyHJCPNPWCTKCDBI-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.75
Rot. Bonds4

About 5-fluoro-2-(propan-2-ylsulfanylmethyl)benzenecarboximidamide

5-fluoro-2-(propan-2-ylsulfanylmethyl)benzenecarboximidamide (PubChem CID 63291250) has the molecular formula C11H15FN2S and a molecular weight of 226.32 g/mol. Its IUPAC name is 5-fluoro-2-(propan-2-ylsulfanylmethyl)benzenecarboximidamide.

Molecular Properties

Compound Name5-fluoro-2-(propan-2-ylsulfanylmethyl)benzenecarboximidamide
PubChem CID63291250
Molecular FormulaC11H15FN2S
Molecular Weight226.32 g/mol
Exact Mass226.09
IUPAC Name5-fluoro-2-(propan-2-ylsulfanylmethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(F)ccc1CSC(C)C
InChIInChI=1S/C11H15FN2S/c1-7(2)15-6-8-3-4-9(12)5-10(8)11(13)14/h3-5,7H,6H2,1-2H3,(H3,13,14)
InChIKeyHJCPNPWCTKCDBI-UHFFFAOYSA-N
XLogP2.75
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.75
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-(methylsulfanylmethyl)benzenecarboximidamide
CID 63291251
3-fluoro-4-(propan-2-ylsulfanylmethyl)benzenecarboximidamide
CID 60885148
5-fluoro-2-[(3-methylphenyl)methylsulfanylmethyl]benzenecarboximidamide
CID 63291473
3-methyl-4-(propan-2-ylsulfanylmethyl)benzenecarboximidamide
CID 114484167
5-fluoro-2-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzenecarboximidamide
CID 63291341
2-(butoxymethyl)-5-fluorobenzenecarboximidamide
CID 63291033
5-fluoro-2-[[methyl(pentan-3-yl)amino]methyl]benzenecarboximidamide
CID 63290840
5-fluoro-2-(1H-imidazol-2-ylsulfanylmethyl)benzenecarboximidamide
CID 114000764
2-[[1-cyclopropylethyl(methyl)amino]methyl]-5-fluorobenzenecarboximidamide
CID 63290799
2-[[(4-bromophenyl)methyl-methylamino]methyl]-5-fluorobenzenecarboximidamide
CID 63290672
2-[(4-bromophenoxy)methyl]-5-fluorobenzenecarboximidamide
CID 63290597
2-(2-ethylhexoxymethyl)-5-fluorobenzenecarboximidamide
CID 63290946

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(propan-2-ylsulfanylmethyl)benzenecarboximidamide?
The IUPAC name of 5-fluoro-2-(propan-2-ylsulfanylmethyl)benzenecarboximidamide (CID 63291250) is 5-fluoro-2-(propan-2-ylsulfanylmethyl)benzenecarboximidamide.
What is the SMILES notation for 5-fluoro-2-(propan-2-ylsulfanylmethyl)benzenecarboximidamide?
The canonical SMILES for 5-fluoro-2-(propan-2-ylsulfanylmethyl)benzenecarboximidamide is [H]/N=C(\N)c1cc(F)ccc1CSC(C)C.
What is the InChIKey of 5-fluoro-2-(propan-2-ylsulfanylmethyl)benzenecarboximidamide?
The InChIKey is HJCPNPWCTKCDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2S/c1-7(2)15-6-8-3-4-9(12)5-10(8)11(13)14/h3-5,7H,6H2,1-2H3,(H3,13,14).
What are the key properties of 5-fluoro-2-(propan-2-ylsulfanylmethyl)benzenecarboximidamide?
5-fluoro-2-(propan-2-ylsulfanylmethyl)benzenecarboximidamide has a molecular weight of 226.32 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(propan-2-ylsulfanylmethyl)benzenecarboximidamide is sourced from PubChem (CID 63291250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).