5-fluoro-2-(1H-imidazol-2-ylsulfanylmethyl)benzenecarboximidamide

C11H11FN4S — CID 114000764

IUPAC5-fluoro-2-(1H-imidazol-2-ylsulfanylmethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(F)ccc1CSc1ncc[nH]1
InChIInChI=1S/C11H11FN4S/c12-8-2-1-7(9(5-8)10(13)14)6-17-11-15-3-4-16-11/h1-5H,6H2,(H3,13,14)(H,15,16)
InChIKeySETOIAXLWIVJML-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.13
Rot. Bonds4

About 5-fluoro-2-(1H-imidazol-2-ylsulfanylmethyl)benzenecarboximidamide

5-fluoro-2-(1H-imidazol-2-ylsulfanylmethyl)benzenecarboximidamide (PubChem CID 114000764) has the molecular formula C11H11FN4S and a molecular weight of 250.30 g/mol. Its IUPAC name is 5-fluoro-2-(1H-imidazol-2-ylsulfanylmethyl)benzenecarboximidamide.

Molecular Properties

Compound Name5-fluoro-2-(1H-imidazol-2-ylsulfanylmethyl)benzenecarboximidamide
PubChem CID114000764
Molecular FormulaC11H11FN4S
Molecular Weight250.30 g/mol
Exact Mass250.07
IUPAC Name5-fluoro-2-(1H-imidazol-2-ylsulfanylmethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(F)ccc1CSc1ncc[nH]1
InChIInChI=1S/C11H11FN4S/c12-8-2-1-7(9(5-8)10(13)14)6-17-11-15-3-4-16-11/h1-5H,6H2,(H3,13,14)(H,15,16)
InChIKeySETOIAXLWIVJML-UHFFFAOYSA-N
XLogP2.13
TPSA78.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-chloro-4-(1H-imidazol-2-ylsulfanylmethyl)benzenecarboximidamide
CID 114000760
5-fluoro-2-(methylsulfanylmethyl)benzenecarboximidamide
CID 63291251
5-fluoro-2-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzenecarboximidamide
CID 63291341
5-fluoro-2-(propan-2-ylsulfanylmethyl)benzenecarboximidamide
CID 63291250
N'-hydroxy-4-(1H-imidazol-2-ylsulfanylmethyl)benzenecarboximidamide
CID 107780293
5-fluoro-2-[(3-methylphenyl)methylsulfanylmethyl]benzenecarboximidamide
CID 63291473
5-fluoro-N'-hydroxy-2-(pyrimidin-4-ylsulfanylmethyl)benzenecarboximidamide
CID 55226321
4-fluoro-3-(1H-imidazol-2-ylsulfanylmethyl)benzoic acid
CID 107778942
2-[(4-bromophenoxy)methyl]-5-fluorobenzenecarboximidamide
CID 63290597
5-fluoro-2-(2-hydroxyethylsulfanyl)benzenecarboximidamide
CID 63667150
5-fluoro-2-[[4-(hydroxymethyl)phenoxy]methyl]benzenecarboximidamide
CID 63291162
2-[(3,4-dimethylphenoxy)methyl]-5-fluorobenzenecarboximidamide
CID 63290640

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(1H-imidazol-2-ylsulfanylmethyl)benzenecarboximidamide?
The IUPAC name of 5-fluoro-2-(1H-imidazol-2-ylsulfanylmethyl)benzenecarboximidamide (CID 114000764) is 5-fluoro-2-(1H-imidazol-2-ylsulfanylmethyl)benzenecarboximidamide.
What is the SMILES notation for 5-fluoro-2-(1H-imidazol-2-ylsulfanylmethyl)benzenecarboximidamide?
The canonical SMILES for 5-fluoro-2-(1H-imidazol-2-ylsulfanylmethyl)benzenecarboximidamide is [H]/N=C(\N)c1cc(F)ccc1CSc1ncc[nH]1.
What is the InChIKey of 5-fluoro-2-(1H-imidazol-2-ylsulfanylmethyl)benzenecarboximidamide?
The InChIKey is SETOIAXLWIVJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN4S/c12-8-2-1-7(9(5-8)10(13)14)6-17-11-15-3-4-16-11/h1-5H,6H2,(H3,13,14)(H,15,16).
What are the key properties of 5-fluoro-2-(1H-imidazol-2-ylsulfanylmethyl)benzenecarboximidamide?
5-fluoro-2-(1H-imidazol-2-ylsulfanylmethyl)benzenecarboximidamide has a molecular weight of 250.30 g/mol, XLogP of 2.13, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(1H-imidazol-2-ylsulfanylmethyl)benzenecarboximidamide is sourced from PubChem (CID 114000764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).