4-[[3-[(4-carbamimidoyl-2-fluorophenyl)sulfanylmethyl]-2-fluorophenyl]methylsulfanyl]-3-fluorobenzenecarboximidamide

C22H19F3N4S2 — CID 157101922

IUPAC4-[[3-[(4-carbamimidoyl-2-fluorophenyl)sulfanylmethyl]-2-fluorophenyl]methylsulfanyl]-3-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(SCc2cccc(CSc3ccc(/C(N)=N/[H])cc3F)c2F)c(F)c1
InChIInChI=1S/C22H19F3N4S2/c23-16-8-12(21(26)27)4-6-18(16)30-10-14-2-1-3-15(20(14)25)11-31-19-7-5-13(22(28)29)9-17(19)24/h1-9H,10-11H2,(H3,26,27)(H3,28,29)
InChIKeyAFWAHQOXDOFHPY-UHFFFAOYSA-N
MW460.55 g/mol
LogP5.26
Rot. Bonds8

About 4-[[3-[(4-carbamimidoyl-2-fluorophenyl)sulfanylmethyl]-2-fluorophenyl]methylsulfanyl]-3-fluorobenzenecarboximidamide

4-[[3-[(4-carbamimidoyl-2-fluorophenyl)sulfanylmethyl]-2-fluorophenyl]methylsulfanyl]-3-fluorobenzenecarboximidamide (PubChem CID 157101922) has the molecular formula C22H19F3N4S2 and a molecular weight of 460.55 g/mol. Its IUPAC name is 4-[[3-[(4-carbamimidoyl-2-fluorophenyl)sulfanylmethyl]-2-fluorophenyl]methylsulfanyl]-3-fluorobenzenecarboximidamide.

Molecular Properties

Compound Name4-[[3-[(4-carbamimidoyl-2-fluorophenyl)sulfanylmethyl]-2-fluorophenyl]methylsulfanyl]-3-fluorobenzenecarboximidamide
PubChem CID157101922
Molecular FormulaC22H19F3N4S2
Molecular Weight460.55 g/mol
Exact Mass460.10
IUPAC Name4-[[3-[(4-carbamimidoyl-2-fluorophenyl)sulfanylmethyl]-2-fluorophenyl]methylsulfanyl]-3-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(SCc2cccc(CSc3ccc(/C(N)=N/[H])cc3F)c2F)c(F)c1
InChIInChI=1S/C22H19F3N4S2/c23-16-8-12(21(26)27)4-6-18(16)30-10-14-2-1-3-15(20(14)25)11-31-19-7-5-13(22(28)29)9-17(19)24/h1-9H,10-11H2,(H3,26,27)(H3,28,29)
InChIKeyAFWAHQOXDOFHPY-UHFFFAOYSA-N
XLogP5.26
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.55
LogP ≤ 55.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-[5-(4-Carbamimidoylphenyl)sulfanylpentylsulfanyl]benzenecarboximidamide;dihydrochloride
CID 21144776
4-[5-(4-Carbamimidoylphenyl)sulfanylpentylsulfanyl]benzenecarboximidamide
CID 432296
[C-(4-methylphenyl)sulfanyl-N-[3-(trifluoromethyl)benzenecarboximidoyl]carbonimidoyl]sulfanium
CID 144542153
4-[[3-[(4-Carbamimidoylphenyl)sulfanylmethyl]-2-fluorophenyl]methylsulfanyl]benzenecarboximidamide
CID 156696655
4-[[3-[(4-Carbamimidoyl-2-fluorophenyl)methylsulfanyl]-2-fluorophenyl]sulfanylmethyl]-3-fluorobenzenecarboximidamide
CID 161064503
Benzenecarboximidamide,4'-[1,5-pentanediylbis(thio)]bis-, dihydrochloride
CID 24198842
3-Fluoro-4-(phenylsulfanylmethyl)benzenecarboximidamide
CID 28404144
3-Fluoro-4-[(4-methylphenyl)sulfanylmethyl]benzenecarboximidamide
CID 28404271
4-[(2-Fluorophenyl)sulfanylmethyl]benzenecarboximidamide
CID 28404302
3-Fluoro-4-[(2-fluorophenyl)sulfanylmethyl]benzenecarboximidamide
CID 28404310
3-[(2-Fluorophenyl)sulfanylmethyl]benzenecarboximidamide
CID 28404316
4-[(2,4-Dimethylphenyl)sulfanylmethyl]-3-fluorobenzenecarboximidamide
CID 28404417

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(4-carbamimidoyl-2-fluorophenyl)sulfanylmethyl]-2-fluorophenyl]methylsulfanyl]-3-fluorobenzenecarboximidamide?
The IUPAC name of 4-[[3-[(4-carbamimidoyl-2-fluorophenyl)sulfanylmethyl]-2-fluorophenyl]methylsulfanyl]-3-fluorobenzenecarboximidamide (CID 157101922) is 4-[[3-[(4-carbamimidoyl-2-fluorophenyl)sulfanylmethyl]-2-fluorophenyl]methylsulfanyl]-3-fluorobenzenecarboximidamide.
What is the SMILES notation for 4-[[3-[(4-carbamimidoyl-2-fluorophenyl)sulfanylmethyl]-2-fluorophenyl]methylsulfanyl]-3-fluorobenzenecarboximidamide?
The canonical SMILES for 4-[[3-[(4-carbamimidoyl-2-fluorophenyl)sulfanylmethyl]-2-fluorophenyl]methylsulfanyl]-3-fluorobenzenecarboximidamide is [H]/N=C(\N)c1ccc(SCc2cccc(CSc3ccc(/C(N)=N/[H])cc3F)c2F)c(F)c1.
What is the InChIKey of 4-[[3-[(4-carbamimidoyl-2-fluorophenyl)sulfanylmethyl]-2-fluorophenyl]methylsulfanyl]-3-fluorobenzenecarboximidamide?
The InChIKey is AFWAHQOXDOFHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4S2/c23-16-8-12(21(26)27)4-6-18(16)30-10-14-2-1-3-15(20(14)25)11-31-19-7-5-13(22(28)29)9-17(19)24/h1-9H,10-11H2,(H3,26,27)(H3,28,29).
What are the key properties of 4-[[3-[(4-carbamimidoyl-2-fluorophenyl)sulfanylmethyl]-2-fluorophenyl]methylsulfanyl]-3-fluorobenzenecarboximidamide?
4-[[3-[(4-carbamimidoyl-2-fluorophenyl)sulfanylmethyl]-2-fluorophenyl]methylsulfanyl]-3-fluorobenzenecarboximidamide has a molecular weight of 460.55 g/mol, XLogP of 5.26, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(4-carbamimidoyl-2-fluorophenyl)sulfanylmethyl]-2-fluorophenyl]methylsulfanyl]-3-fluorobenzenecarboximidamide is sourced from PubChem (CID 157101922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).