3-chloro-4-[(3-fluorophenyl)sulfanylmethyl]benzenecarboximidamide

C14H12ClFN2S — CID 102668596

IUPAC3-chloro-4-[(3-fluorophenyl)sulfanylmethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CSc2cccc(F)c2)c(Cl)c1
InChIInChI=1S/C14H12ClFN2S/c15-13-6-9(14(17)18)4-5-10(13)8-19-12-3-1-2-11(16)7-12/h1-7H,8H2,(H3,17,18)
InChIKeyRFDIEFOCGWYEDJ-UHFFFAOYSA-N
MW294.78 g/mol
LogP4.06
Rot. Bonds4

About 3-chloro-4-[(3-fluorophenyl)sulfanylmethyl]benzenecarboximidamide

3-chloro-4-[(3-fluorophenyl)sulfanylmethyl]benzenecarboximidamide (PubChem CID 102668596) has the molecular formula C14H12ClFN2S and a molecular weight of 294.78 g/mol. Its IUPAC name is 3-chloro-4-[(3-fluorophenyl)sulfanylmethyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-4-[(3-fluorophenyl)sulfanylmethyl]benzenecarboximidamide
PubChem CID102668596
Molecular FormulaC14H12ClFN2S
Molecular Weight294.78 g/mol
Exact Mass294.04
IUPAC Name3-chloro-4-[(3-fluorophenyl)sulfanylmethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CSc2cccc(F)c2)c(Cl)c1
InChIInChI=1S/C14H12ClFN2S/c15-13-6-9(14(17)18)4-5-10(13)8-19-12-3-1-2-11(16)7-12/h1-7H,8H2,(H3,17,18)
InChIKeyRFDIEFOCGWYEDJ-UHFFFAOYSA-N
XLogP4.06
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 54.06
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 3-chloro-4-[(3-fluorophenyl)sulfanylmethyl]benzenecarboximidamide?
The IUPAC name of 3-chloro-4-[(3-fluorophenyl)sulfanylmethyl]benzenecarboximidamide (CID 102668596) is 3-chloro-4-[(3-fluorophenyl)sulfanylmethyl]benzenecarboximidamide.
What is the SMILES notation for 3-chloro-4-[(3-fluorophenyl)sulfanylmethyl]benzenecarboximidamide?
The canonical SMILES for 3-chloro-4-[(3-fluorophenyl)sulfanylmethyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(CSc2cccc(F)c2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(3-fluorophenyl)sulfanylmethyl]benzenecarboximidamide?
The InChIKey is RFDIEFOCGWYEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2S/c15-13-6-9(14(17)18)4-5-10(13)8-19-12-3-1-2-11(16)7-12/h1-7H,8H2,(H3,17,18).
What are the key properties of 3-chloro-4-[(3-fluorophenyl)sulfanylmethyl]benzenecarboximidamide?
3-chloro-4-[(3-fluorophenyl)sulfanylmethyl]benzenecarboximidamide has a molecular weight of 294.78 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(3-fluorophenyl)sulfanylmethyl]benzenecarboximidamide is sourced from PubChem (CID 102668596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).