4-(4-chlorophenyl)sulfanyl-3-fluorobenzenecarboximidamide

C13H10ClFN2S — CID 43658573

IUPAC4-(4-chlorophenyl)sulfanyl-3-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Sc2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C13H10ClFN2S/c14-9-2-4-10(5-3-9)18-12-6-1-8(13(16)17)7-11(12)15/h1-7H,(H3,16,17)
InChIKeyVJTXPKCMTGKIGA-UHFFFAOYSA-N
MW280.76 g/mol
LogP3.91
Rot. Bonds3

About 4-(4-chlorophenyl)sulfanyl-3-fluorobenzenecarboximidamide

4-(4-chlorophenyl)sulfanyl-3-fluorobenzenecarboximidamide (PubChem CID 43658573) has the molecular formula C13H10ClFN2S and a molecular weight of 280.76 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-3-fluorobenzenecarboximidamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanyl-3-fluorobenzenecarboximidamide
PubChem CID43658573
Molecular FormulaC13H10ClFN2S
Molecular Weight280.76 g/mol
Exact Mass280.02
IUPAC Name4-(4-chlorophenyl)sulfanyl-3-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Sc2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C13H10ClFN2S/c14-9-2-4-10(5-3-9)18-12-6-1-8(13(16)17)7-11(12)15/h1-7H,(H3,16,17)
InChIKeyVJTXPKCMTGKIGA-UHFFFAOYSA-N
XLogP3.91
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.76
LogP ≤ 53.91
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-(4-chlorophenyl)sulfanyl-3-fluorobenzenecarboximidamide?
The IUPAC name of 4-(4-chlorophenyl)sulfanyl-3-fluorobenzenecarboximidamide (CID 43658573) is 4-(4-chlorophenyl)sulfanyl-3-fluorobenzenecarboximidamide.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-3-fluorobenzenecarboximidamide?
The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-3-fluorobenzenecarboximidamide is [H]/N=C(\N)c1ccc(Sc2ccc(Cl)cc2)c(F)c1.
What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-3-fluorobenzenecarboximidamide?
The InChIKey is VJTXPKCMTGKIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN2S/c14-9-2-4-10(5-3-9)18-12-6-1-8(13(16)17)7-11(12)15/h1-7H,(H3,16,17).
What are the key properties of 4-(4-chlorophenyl)sulfanyl-3-fluorobenzenecarboximidamide?
4-(4-chlorophenyl)sulfanyl-3-fluorobenzenecarboximidamide has a molecular weight of 280.76 g/mol, XLogP of 3.91, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfanyl-3-fluorobenzenecarboximidamide is sourced from PubChem (CID 43658573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).