4-[[3-[(4-carbamimidoylphenyl)sulfanylmethyl]-2-fluorophenyl]methylsulfanyl]benzenecarboximidamide

C22H21FN4S2 — CID 156696655

IUPAC4-[[3-[(4-carbamimidoylphenyl)sulfanylmethyl]-2-fluorophenyl]methylsulfanyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(SCc2cccc(CSc3ccc(/C(N)=N/[H])cc3)c2F)cc1
InChIInChI=1S/C22H21FN4S2/c23-20-16(12-28-18-8-4-14(5-9-18)21(24)25)2-1-3-17(20)13-29-19-10-6-15(7-11-19)22(26)27/h1-11H,12-13H2,(H3,24,25)(H3,26,27)
InChIKeyBOIHGCIIVGCLLY-UHFFFAOYSA-N
MW424.57 g/mol
LogP4.98
Rot. Bonds8

About 4-[[3-[(4-carbamimidoylphenyl)sulfanylmethyl]-2-fluorophenyl]methylsulfanyl]benzenecarboximidamide

4-[[3-[(4-carbamimidoylphenyl)sulfanylmethyl]-2-fluorophenyl]methylsulfanyl]benzenecarboximidamide (PubChem CID 156696655) has the molecular formula C22H21FN4S2 and a molecular weight of 424.57 g/mol. Its IUPAC name is 4-[[3-[(4-carbamimidoylphenyl)sulfanylmethyl]-2-fluorophenyl]methylsulfanyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[3-[(4-carbamimidoylphenyl)sulfanylmethyl]-2-fluorophenyl]methylsulfanyl]benzenecarboximidamide
PubChem CID156696655
Molecular FormulaC22H21FN4S2
Molecular Weight424.57 g/mol
Exact Mass424.12
IUPAC Name4-[[3-[(4-carbamimidoylphenyl)sulfanylmethyl]-2-fluorophenyl]methylsulfanyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(SCc2cccc(CSc3ccc(/C(N)=N/[H])cc3)c2F)cc1
InChIInChI=1S/C22H21FN4S2/c23-20-16(12-28-18-8-4-14(5-9-18)21(24)25)2-1-3-17(20)13-29-19-10-6-15(7-11-19)22(26)27/h1-11H,12-13H2,(H3,24,25)(H3,26,27)
InChIKeyBOIHGCIIVGCLLY-UHFFFAOYSA-N
XLogP4.98
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 54.98
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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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(4-carbamimidoylphenyl)sulfanylmethyl]-2-fluorophenyl]methylsulfanyl]benzenecarboximidamide?
The IUPAC name of 4-[[3-[(4-carbamimidoylphenyl)sulfanylmethyl]-2-fluorophenyl]methylsulfanyl]benzenecarboximidamide (CID 156696655) is 4-[[3-[(4-carbamimidoylphenyl)sulfanylmethyl]-2-fluorophenyl]methylsulfanyl]benzenecarboximidamide.
What is the SMILES notation for 4-[[3-[(4-carbamimidoylphenyl)sulfanylmethyl]-2-fluorophenyl]methylsulfanyl]benzenecarboximidamide?
The canonical SMILES for 4-[[3-[(4-carbamimidoylphenyl)sulfanylmethyl]-2-fluorophenyl]methylsulfanyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(SCc2cccc(CSc3ccc(/C(N)=N/[H])cc3)c2F)cc1.
What is the InChIKey of 4-[[3-[(4-carbamimidoylphenyl)sulfanylmethyl]-2-fluorophenyl]methylsulfanyl]benzenecarboximidamide?
The InChIKey is BOIHGCIIVGCLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4S2/c23-20-16(12-28-18-8-4-14(5-9-18)21(24)25)2-1-3-17(20)13-29-19-10-6-15(7-11-19)22(26)27/h1-11H,12-13H2,(H3,24,25)(H3,26,27).
What are the key properties of 4-[[3-[(4-carbamimidoylphenyl)sulfanylmethyl]-2-fluorophenyl]methylsulfanyl]benzenecarboximidamide?
4-[[3-[(4-carbamimidoylphenyl)sulfanylmethyl]-2-fluorophenyl]methylsulfanyl]benzenecarboximidamide has a molecular weight of 424.57 g/mol, XLogP of 4.98, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(4-carbamimidoylphenyl)sulfanylmethyl]-2-fluorophenyl]methylsulfanyl]benzenecarboximidamide is sourced from PubChem (CID 156696655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).