4-benzylsulfanyl-3-fluorobenzenecarboximidamide

C14H13FN2S — CID 43658577

IUPAC4-benzylsulfanyl-3-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(SCc2ccccc2)c(F)c1
InChIInChI=1S/C14H13FN2S/c15-12-8-11(14(16)17)6-7-13(12)18-9-10-4-2-1-3-5-10/h1-8H,9H2,(H3,16,17)
InChIKeySJMCJZOCILGMAI-UHFFFAOYSA-N
MW260.34 g/mol
LogP3.40
Rot. Bonds4

About 4-benzylsulfanyl-3-fluorobenzenecarboximidamide

4-benzylsulfanyl-3-fluorobenzenecarboximidamide (PubChem CID 43658577) has the molecular formula C14H13FN2S and a molecular weight of 260.34 g/mol. Its IUPAC name is 4-benzylsulfanyl-3-fluorobenzenecarboximidamide.

Molecular Properties

Compound Name4-benzylsulfanyl-3-fluorobenzenecarboximidamide
PubChem CID43658577
Molecular FormulaC14H13FN2S
Molecular Weight260.34 g/mol
Exact Mass260.08
IUPAC Name4-benzylsulfanyl-3-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(SCc2ccccc2)c(F)c1
InChIInChI=1S/C14H13FN2S/c15-12-8-11(14(16)17)6-7-13(12)18-9-10-4-2-1-3-5-10/h1-8H,9H2,(H3,16,17)
InChIKeySJMCJZOCILGMAI-UHFFFAOYSA-N
XLogP3.40
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-benzylsulfanyl-3-fluorobenzenecarboximidamide?
The IUPAC name of 4-benzylsulfanyl-3-fluorobenzenecarboximidamide (CID 43658577) is 4-benzylsulfanyl-3-fluorobenzenecarboximidamide.
What is the SMILES notation for 4-benzylsulfanyl-3-fluorobenzenecarboximidamide?
The canonical SMILES for 4-benzylsulfanyl-3-fluorobenzenecarboximidamide is [H]/N=C(\N)c1ccc(SCc2ccccc2)c(F)c1.
What is the InChIKey of 4-benzylsulfanyl-3-fluorobenzenecarboximidamide?
The InChIKey is SJMCJZOCILGMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2S/c15-12-8-11(14(16)17)6-7-13(12)18-9-10-4-2-1-3-5-10/h1-8H,9H2,(H3,16,17).
What are the key properties of 4-benzylsulfanyl-3-fluorobenzenecarboximidamide?
4-benzylsulfanyl-3-fluorobenzenecarboximidamide has a molecular weight of 260.34 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-3-fluorobenzenecarboximidamide is sourced from PubChem (CID 43658577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).