4-carbamimidoyl-N-[(4-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]benzamide

C15H14FN3O2S — CID 139473417

IUPAC4-carbamimidoyl-N-[(4-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]benzamide
SMILES[H]/N=C(\N)c1ccc(C(=O)N=S(C)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C15H14FN3O2S/c1-22(21,13-8-6-12(16)7-9-13)19-15(20)11-4-2-10(3-5-11)14(17)18/h2-9H,1H3,(H3,17,18)
InChIKeyKCWTUMRWTGTXFX-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.41
Rot. Bonds3

About 4-carbamimidoyl-N-[(4-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]benzamide

4-carbamimidoyl-N-[(4-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]benzamide (PubChem CID 139473417) has the molecular formula C15H14FN3O2S and a molecular weight of 319.36 g/mol. Its IUPAC name is 4-carbamimidoyl-N-[(4-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]benzamide.

Molecular Properties

Compound Name4-carbamimidoyl-N-[(4-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]benzamide
PubChem CID139473417
Molecular FormulaC15H14FN3O2S
Molecular Weight319.36 g/mol
Exact Mass319.08
IUPAC Name4-carbamimidoyl-N-[(4-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]benzamide
SMILES[H]/N=C(\N)c1ccc(C(=O)N=S(C)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C15H14FN3O2S/c1-22(21,13-8-6-12(16)7-9-13)19-15(20)11-4-2-10(3-5-11)14(17)18/h2-9H,1H3,(H3,17,18)
InChIKeyKCWTUMRWTGTXFX-UHFFFAOYSA-N
XLogP2.41
TPSA96.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.41
H-Bond Donors ≤ 52
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

4-fluorobenzenecarboximidamide;hydroiodide
CID 68780775
(4-fluorophenyl)-methyl-methylimino-oxo-λ6-sulfane
CID 125424651
benzenecarboximidamide;2-bromo-1-(4-methylsulfonylphenyl)ethanone
CID 160887992
4-[(4-fluorophenyl)methoxymethyl]benzenecarboximidamide;hydrochloride
CID 82240742
4-methylphosphanylbenzenecarboximidamide
CID 156750976
acetic acid;4-(trifluoromethyl)benzenecarboximidamide
CID 67344222
4-aminobenzenecarboximidamide;ethane
CID 142339418
4-ethanimidoylbenzenecarboximidamide
CID 148687988
N-[(4-carbamimidoylphenyl)methyl]-4-fluoro-2-(4-sulfamoylphenyl)benzamide
CID 73052015
4-(2-methylsulfonylethoxy)benzenecarboximidamide
CID 61058800
4-[7-[(4-carbamimidoylphenyl)sulfonylamino]heptylsulfamoyl]benzenecarboximidamide;dihydrochloride
CID 162333556
3-bromo-4-(4-methylsulfonylphenoxy)benzenecarboximidamide
CID 82787062

Frequently Asked Questions

What is the IUPAC name of 4-carbamimidoyl-N-[(4-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]benzamide?
The IUPAC name of 4-carbamimidoyl-N-[(4-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]benzamide (CID 139473417) is 4-carbamimidoyl-N-[(4-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]benzamide.
What is the SMILES notation for 4-carbamimidoyl-N-[(4-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]benzamide?
The canonical SMILES for 4-carbamimidoyl-N-[(4-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]benzamide is [H]/N=C(\N)c1ccc(C(=O)N=S(C)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of 4-carbamimidoyl-N-[(4-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]benzamide?
The InChIKey is KCWTUMRWTGTXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3O2S/c1-22(21,13-8-6-12(16)7-9-13)19-15(20)11-4-2-10(3-5-11)14(17)18/h2-9H,1H3,(H3,17,18).
What are the key properties of 4-carbamimidoyl-N-[(4-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]benzamide?
4-carbamimidoyl-N-[(4-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]benzamide has a molecular weight of 319.36 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamimidoyl-N-[(4-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]benzamide is sourced from PubChem (CID 139473417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).