2-chloro-4-(4-fluorophenyl)sulfanylbenzenecarboximidamide

C13H10ClFN2S — CID 55152076

IUPAC2-chloro-4-(4-fluorophenyl)sulfanylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Sc2ccc(F)cc2)cc1Cl
InChIInChI=1S/C13H10ClFN2S/c14-12-7-10(5-6-11(12)13(16)17)18-9-3-1-8(15)2-4-9/h1-7H,(H3,16,17)
InChIKeyKQOALCIXQBIJRG-UHFFFAOYSA-N
MW280.76 g/mol
LogP3.91
Rot. Bonds3

About 2-chloro-4-(4-fluorophenyl)sulfanylbenzenecarboximidamide

2-chloro-4-(4-fluorophenyl)sulfanylbenzenecarboximidamide (PubChem CID 55152076) has the molecular formula C13H10ClFN2S and a molecular weight of 280.76 g/mol. Its IUPAC name is 2-chloro-4-(4-fluorophenyl)sulfanylbenzenecarboximidamide.

Molecular Properties

Compound Name2-chloro-4-(4-fluorophenyl)sulfanylbenzenecarboximidamide
PubChem CID55152076
Molecular FormulaC13H10ClFN2S
Molecular Weight280.76 g/mol
Exact Mass280.02
IUPAC Name2-chloro-4-(4-fluorophenyl)sulfanylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Sc2ccc(F)cc2)cc1Cl
InChIInChI=1S/C13H10ClFN2S/c14-12-7-10(5-6-11(12)13(16)17)18-9-3-1-8(15)2-4-9/h1-7H,(H3,16,17)
InChIKeyKQOALCIXQBIJRG-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 2-chloro-4-(4-fluorophenyl)sulfanylbenzenecarboximidamide?
The IUPAC name of 2-chloro-4-(4-fluorophenyl)sulfanylbenzenecarboximidamide (CID 55152076) is 2-chloro-4-(4-fluorophenyl)sulfanylbenzenecarboximidamide.
What is the SMILES notation for 2-chloro-4-(4-fluorophenyl)sulfanylbenzenecarboximidamide?
The canonical SMILES for 2-chloro-4-(4-fluorophenyl)sulfanylbenzenecarboximidamide is [H]/N=C(\N)c1ccc(Sc2ccc(F)cc2)cc1Cl.
What is the InChIKey of 2-chloro-4-(4-fluorophenyl)sulfanylbenzenecarboximidamide?
The InChIKey is KQOALCIXQBIJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN2S/c14-12-7-10(5-6-11(12)13(16)17)18-9-3-1-8(15)2-4-9/h1-7H,(H3,16,17).
What are the key properties of 2-chloro-4-(4-fluorophenyl)sulfanylbenzenecarboximidamide?
2-chloro-4-(4-fluorophenyl)sulfanylbenzenecarboximidamide 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 2-chloro-4-(4-fluorophenyl)sulfanylbenzenecarboximidamide is sourced from PubChem (CID 55152076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).