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

C22H19F3N4S2 — CID 161064503

IUPAC4-[[3-[(4-carbamimidoyl-2-fluorophenyl)methylsulfanyl]-2-fluorophenyl]sulfanylmethyl]-3-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CSc2cccc(SCc3ccc(/C(N)=N/[H])cc3F)c2F)c(F)c1
InChIInChI=1S/C22H19F3N4S2/c23-16-8-12(21(26)27)4-6-14(16)10-30-18-2-1-3-19(20(18)25)31-11-15-7-5-13(22(28)29)9-17(15)24/h1-9H,10-11H2,(H3,26,27)(H3,28,29)
InChIKeyUDVKSBFQMANTSU-UHFFFAOYSA-N
MW460.55 g/mol
LogP5.26
Rot. Bonds8

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

4-[[3-[(4-carbamimidoyl-2-fluorophenyl)methylsulfanyl]-2-fluorophenyl]sulfanylmethyl]-3-fluorobenzenecarboximidamide (PubChem CID 161064503) has the molecular formula C22H19F3N4S2 and a molecular weight of 460.55 g/mol. Its IUPAC name is 4-[[3-[(4-carbamimidoyl-2-fluorophenyl)methylsulfanyl]-2-fluorophenyl]sulfanylmethyl]-3-fluorobenzenecarboximidamide.

Molecular Properties

Compound Name4-[[3-[(4-carbamimidoyl-2-fluorophenyl)methylsulfanyl]-2-fluorophenyl]sulfanylmethyl]-3-fluorobenzenecarboximidamide
PubChem CID161064503
Molecular FormulaC22H19F3N4S2
Molecular Weight460.55 g/mol
Exact Mass460.10
IUPAC Name4-[[3-[(4-carbamimidoyl-2-fluorophenyl)methylsulfanyl]-2-fluorophenyl]sulfanylmethyl]-3-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CSc2cccc(SCc3ccc(/C(N)=N/[H])cc3F)c2F)c(F)c1
InChIInChI=1S/C22H19F3N4S2/c23-16-8-12(21(26)27)4-6-14(16)10-30-18-2-1-3-19(20(18)25)31-11-15-7-5-13(22(28)29)9-17(15)24/h1-9H,10-11H2,(H3,26,27)(H3,28,29)
InChIKeyUDVKSBFQMANTSU-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(4-carbamimidoyl-2-fluorophenyl)methylsulfanyl]-2-fluorophenyl]sulfanylmethyl]-3-fluorobenzenecarboximidamide?
The IUPAC name of 4-[[3-[(4-carbamimidoyl-2-fluorophenyl)methylsulfanyl]-2-fluorophenyl]sulfanylmethyl]-3-fluorobenzenecarboximidamide (CID 161064503) is 4-[[3-[(4-carbamimidoyl-2-fluorophenyl)methylsulfanyl]-2-fluorophenyl]sulfanylmethyl]-3-fluorobenzenecarboximidamide.
What is the SMILES notation for 4-[[3-[(4-carbamimidoyl-2-fluorophenyl)methylsulfanyl]-2-fluorophenyl]sulfanylmethyl]-3-fluorobenzenecarboximidamide?
The canonical SMILES for 4-[[3-[(4-carbamimidoyl-2-fluorophenyl)methylsulfanyl]-2-fluorophenyl]sulfanylmethyl]-3-fluorobenzenecarboximidamide is [H]/N=C(\N)c1ccc(CSc2cccc(SCc3ccc(/C(N)=N/[H])cc3F)c2F)c(F)c1.
What is the InChIKey of 4-[[3-[(4-carbamimidoyl-2-fluorophenyl)methylsulfanyl]-2-fluorophenyl]sulfanylmethyl]-3-fluorobenzenecarboximidamide?
The InChIKey is UDVKSBFQMANTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4S2/c23-16-8-12(21(26)27)4-6-14(16)10-30-18-2-1-3-19(20(18)25)31-11-15-7-5-13(22(28)29)9-17(15)24/h1-9H,10-11H2,(H3,26,27)(H3,28,29).
What are the key properties of 4-[[3-[(4-carbamimidoyl-2-fluorophenyl)methylsulfanyl]-2-fluorophenyl]sulfanylmethyl]-3-fluorobenzenecarboximidamide?
4-[[3-[(4-carbamimidoyl-2-fluorophenyl)methylsulfanyl]-2-fluorophenyl]sulfanylmethyl]-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)methylsulfanyl]-2-fluorophenyl]sulfanylmethyl]-3-fluorobenzenecarboximidamide is sourced from PubChem (CID 161064503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).