3-(tert-butylsulfanylmethyl)-2-fluorobenzenecarboximidamide

C12H17FN2S — CID 107118462

IUPAC3-(tert-butylsulfanylmethyl)-2-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CSC(C)(C)C)c1F
InChIInChI=1S/C12H17FN2S/c1-12(2,3)16-7-8-5-4-6-9(10(8)13)11(14)15/h4-6H,7H2,1-3H3,(H3,14,15)
InChIKeyXHLOFIWDZKUYAY-UHFFFAOYSA-N
MW240.35 g/mol
LogP3.14
Rot. Bonds3

About 3-(tert-butylsulfanylmethyl)-2-fluorobenzenecarboximidamide

3-(tert-butylsulfanylmethyl)-2-fluorobenzenecarboximidamide (PubChem CID 107118462) has the molecular formula C12H17FN2S and a molecular weight of 240.35 g/mol. Its IUPAC name is 3-(tert-butylsulfanylmethyl)-2-fluorobenzenecarboximidamide.

Molecular Properties

Compound Name3-(tert-butylsulfanylmethyl)-2-fluorobenzenecarboximidamide
PubChem CID107118462
Molecular FormulaC12H17FN2S
Molecular Weight240.35 g/mol
Exact Mass240.11
IUPAC Name3-(tert-butylsulfanylmethyl)-2-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CSC(C)(C)C)c1F
InChIInChI=1S/C12H17FN2S/c1-12(2,3)16-7-8-5-4-6-9(10(8)13)11(14)15/h4-6H,7H2,1-3H3,(H3,14,15)
InChIKeyXHLOFIWDZKUYAY-UHFFFAOYSA-N
XLogP3.14
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 53.14
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-(butylsulfanylmethyl)-2-fluorobenzenecarboximidamide
CID 107118475
2-fluoro-3-(3-hydroxypropylsulfanylmethyl)benzenecarboximidamide
CID 107118516
2-fluoro-3-(3-methoxypropylsulfanylmethyl)benzenecarboximidamide
CID 107118507
2-fluoro-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarboximidamide
CID 107118452
2-fluoro-3-(1H-indol-2-ylsulfanylmethyl)benzenecarboximidamide
CID 107118520
2-fluoro-3-[(4-methylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide
CID 107118487
3-[(dipropylamino)methyl]-2-fluorobenzenecarboximidamide
CID 107117720
2-fluoro-3-[(N-methylanilino)methyl]benzenecarboximidamide
CID 107117715
2-fluoro-3-(2-methoxyethoxymethyl)benzenecarboximidamide
CID 107118124
2-fluoro-3-(1,2,4-triazol-1-ylmethyl)benzenecarboximidamide
CID 107118050
3-[(2-ethoxyphenoxy)methyl]-2-fluorobenzenecarboximidamide
CID 107118134
3-[[butan-2-yl(methyl)amino]methyl]-2-fluorobenzenecarboximidamide
CID 107117756

Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylsulfanylmethyl)-2-fluorobenzenecarboximidamide?
The IUPAC name of 3-(tert-butylsulfanylmethyl)-2-fluorobenzenecarboximidamide (CID 107118462) is 3-(tert-butylsulfanylmethyl)-2-fluorobenzenecarboximidamide.
What is the SMILES notation for 3-(tert-butylsulfanylmethyl)-2-fluorobenzenecarboximidamide?
The canonical SMILES for 3-(tert-butylsulfanylmethyl)-2-fluorobenzenecarboximidamide is [H]/N=C(\N)c1cccc(CSC(C)(C)C)c1F.
What is the InChIKey of 3-(tert-butylsulfanylmethyl)-2-fluorobenzenecarboximidamide?
The InChIKey is XHLOFIWDZKUYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2S/c1-12(2,3)16-7-8-5-4-6-9(10(8)13)11(14)15/h4-6H,7H2,1-3H3,(H3,14,15).
What are the key properties of 3-(tert-butylsulfanylmethyl)-2-fluorobenzenecarboximidamide?
3-(tert-butylsulfanylmethyl)-2-fluorobenzenecarboximidamide has a molecular weight of 240.35 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylsulfanylmethyl)-2-fluorobenzenecarboximidamide is sourced from PubChem (CID 107118462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).