2-fluoro-3-(3-methoxypropylsulfanylmethyl)benzenecarboximidamide

C12H17FN2OS — CID 107118507

IUPAC2-fluoro-3-(3-methoxypropylsulfanylmethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CSCCCOC)c1F
InChIInChI=1S/C12H17FN2OS/c1-16-6-3-7-17-8-9-4-2-5-10(11(9)13)12(14)15/h2,4-5H,3,6-8H2,1H3,(H3,14,15)
InChIKeyKFVXDAJRQTXXJZ-UHFFFAOYSA-N
MW256.35 g/mol
LogP2.38
Rot. Bonds7

About 2-fluoro-3-(3-methoxypropylsulfanylmethyl)benzenecarboximidamide

2-fluoro-3-(3-methoxypropylsulfanylmethyl)benzenecarboximidamide (PubChem CID 107118507) has the molecular formula C12H17FN2OS and a molecular weight of 256.35 g/mol. Its IUPAC name is 2-fluoro-3-(3-methoxypropylsulfanylmethyl)benzenecarboximidamide.

Molecular Properties

Compound Name2-fluoro-3-(3-methoxypropylsulfanylmethyl)benzenecarboximidamide
PubChem CID107118507
Molecular FormulaC12H17FN2OS
Molecular Weight256.35 g/mol
Exact Mass256.10
IUPAC Name2-fluoro-3-(3-methoxypropylsulfanylmethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CSCCCOC)c1F
InChIInChI=1S/C12H17FN2OS/c1-16-6-3-7-17-8-9-4-2-5-10(11(9)13)12(14)15/h2,4-5H,3,6-8H2,1H3,(H3,14,15)
InChIKeyKFVXDAJRQTXXJZ-UHFFFAOYSA-N
XLogP2.38
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-methoxyethoxymethyl)benzenecarboximidamide
CID 107118124
3-(tert-butylsulfanylmethyl)-2-fluorobenzenecarboximidamide
CID 107118462
2-fluoro-3-(heptoxymethyl)benzenecarboximidamide
CID 107118150
2-(3-methoxypropylsulfanyl)pyridine-3-carboximidamide
CID 63856837
2-fluoro-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarboximidamide
CID 107118452
3-[(2-ethoxyphenoxy)methyl]-2-fluorobenzenecarboximidamide
CID 107118134
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-bromo-3-fluoro-4-(3-methoxypropoxy)benzenecarboximidamide
CID 107536748

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-(3-methoxypropylsulfanylmethyl)benzenecarboximidamide?
The IUPAC name of 2-fluoro-3-(3-methoxypropylsulfanylmethyl)benzenecarboximidamide (CID 107118507) is 2-fluoro-3-(3-methoxypropylsulfanylmethyl)benzenecarboximidamide.
What is the SMILES notation for 2-fluoro-3-(3-methoxypropylsulfanylmethyl)benzenecarboximidamide?
The canonical SMILES for 2-fluoro-3-(3-methoxypropylsulfanylmethyl)benzenecarboximidamide is [H]/N=C(\N)c1cccc(CSCCCOC)c1F.
What is the InChIKey of 2-fluoro-3-(3-methoxypropylsulfanylmethyl)benzenecarboximidamide?
The InChIKey is KFVXDAJRQTXXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2OS/c1-16-6-3-7-17-8-9-4-2-5-10(11(9)13)12(14)15/h2,4-5H,3,6-8H2,1H3,(H3,14,15).
What are the key properties of 2-fluoro-3-(3-methoxypropylsulfanylmethyl)benzenecarboximidamide?
2-fluoro-3-(3-methoxypropylsulfanylmethyl)benzenecarboximidamide has a molecular weight of 256.35 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-(3-methoxypropylsulfanylmethyl)benzenecarboximidamide is sourced from PubChem (CID 107118507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).