3-fluoro-4-(propan-2-ylsulfanylmethyl)benzenecarboximidamide

C11H15FN2S — CID 60885148

IUPAC3-fluoro-4-(propan-2-ylsulfanylmethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CSC(C)C)c(F)c1
InChIInChI=1S/C11H15FN2S/c1-7(2)15-6-9-4-3-8(11(13)14)5-10(9)12/h3-5,7H,6H2,1-2H3,(H3,13,14)
InChIKeyNJNCSKMIFAXYPS-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.75
Rot. Bonds4

About 3-fluoro-4-(propan-2-ylsulfanylmethyl)benzenecarboximidamide

3-fluoro-4-(propan-2-ylsulfanylmethyl)benzenecarboximidamide (PubChem CID 60885148) has the molecular formula C11H15FN2S and a molecular weight of 226.32 g/mol. Its IUPAC name is 3-fluoro-4-(propan-2-ylsulfanylmethyl)benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-4-(propan-2-ylsulfanylmethyl)benzenecarboximidamide
PubChem CID60885148
Molecular FormulaC11H15FN2S
Molecular Weight226.32 g/mol
Exact Mass226.09
IUPAC Name3-fluoro-4-(propan-2-ylsulfanylmethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CSC(C)C)c(F)c1
InChIInChI=1S/C11H15FN2S/c1-7(2)15-6-9-4-3-8(11(13)14)5-10(9)12/h3-5,7H,6H2,1-2H3,(H3,13,14)
InChIKeyNJNCSKMIFAXYPS-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

3-methyl-4-(propan-2-ylsulfanylmethyl)benzenecarboximidamide
CID 114484167
5-fluoro-2-(propan-2-ylsulfanylmethyl)benzenecarboximidamide
CID 63291250
4-[(3,4-difluorophenyl)sulfanylmethyl]-3-fluorobenzenecarboximidamide
CID 43345183
3-fluoro-4-[[methyl(pentan-2-yl)amino]methyl]benzenecarboximidamide
CID 43572176
3-fluoro-4-[[methyl(pentan-3-yl)amino]methyl]benzenecarboximidamide
CID 43571163
3-fluoro-4-[[2-methylpropyl(pentan-3-yl)amino]methyl]benzenecarboximidamide
CID 79490942
4-[(3,4-dimethylpyrrolidin-1-yl)methyl]-3-fluorobenzenecarboximidamide
CID 79188251
3-fluoro-4-(2-methylpropoxy)benzenecarboximidamide;hydrochloride
CID 82253205
3-fluoro-N'-hydroxy-4-(3-methylbutan-2-ylsulfanylmethyl)benzenecarboximidamide
CID 107749878
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-fluorobenzenecarboximidamide
CID 28556815
3-fluoro-4-[(4-propylpiperazin-1-yl)methyl]benzenecarboximidamide
CID 24709254
4-[butan-2-yl(ethyl)amino]-3-fluorobenzenecarboximidamide
CID 43658301

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(propan-2-ylsulfanylmethyl)benzenecarboximidamide?
The IUPAC name of 3-fluoro-4-(propan-2-ylsulfanylmethyl)benzenecarboximidamide (CID 60885148) is 3-fluoro-4-(propan-2-ylsulfanylmethyl)benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-4-(propan-2-ylsulfanylmethyl)benzenecarboximidamide?
The canonical SMILES for 3-fluoro-4-(propan-2-ylsulfanylmethyl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(CSC(C)C)c(F)c1.
What is the InChIKey of 3-fluoro-4-(propan-2-ylsulfanylmethyl)benzenecarboximidamide?
The InChIKey is NJNCSKMIFAXYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2S/c1-7(2)15-6-9-4-3-8(11(13)14)5-10(9)12/h3-5,7H,6H2,1-2H3,(H3,13,14).
What are the key properties of 3-fluoro-4-(propan-2-ylsulfanylmethyl)benzenecarboximidamide?
3-fluoro-4-(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 3-fluoro-4-(propan-2-ylsulfanylmethyl)benzenecarboximidamide is sourced from PubChem (CID 60885148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).