3-fluoro-4-[(4-propan-2-ylphenyl)sulfanylmethyl]benzenecarboximidamide

C17H19FN2S — CID 28528860

IUPAC3-fluoro-4-[(4-propan-2-ylphenyl)sulfanylmethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CSc2ccc(C(C)C)cc2)c(F)c1
InChIInChI=1S/C17H19FN2S/c1-11(2)12-5-7-15(8-6-12)21-10-14-4-3-13(17(19)20)9-16(14)18/h3-9,11H,10H2,1-2H3,(H3,19,20)
InChIKeyXAPVUEUDFUNOGQ-UHFFFAOYSA-N
MW302.42 g/mol
LogP4.53
Rot. Bonds5

About 3-fluoro-4-[(4-propan-2-ylphenyl)sulfanylmethyl]benzenecarboximidamide

3-fluoro-4-[(4-propan-2-ylphenyl)sulfanylmethyl]benzenecarboximidamide (PubChem CID 28528860) has the molecular formula C17H19FN2S and a molecular weight of 302.42 g/mol. Its IUPAC name is 3-fluoro-4-[(4-propan-2-ylphenyl)sulfanylmethyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-4-[(4-propan-2-ylphenyl)sulfanylmethyl]benzenecarboximidamide
PubChem CID28528860
Molecular FormulaC17H19FN2S
Molecular Weight302.42 g/mol
Exact Mass302.13
IUPAC Name3-fluoro-4-[(4-propan-2-ylphenyl)sulfanylmethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CSc2ccc(C(C)C)cc2)c(F)c1
InChIInChI=1S/C17H19FN2S/c1-11(2)12-5-7-15(8-6-12)21-10-14-4-3-13(17(19)20)9-16(14)18/h3-9,11H,10H2,1-2H3,(H3,19,20)
InChIKeyXAPVUEUDFUNOGQ-UHFFFAOYSA-N
XLogP4.53
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 54.53
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-fluoro-4-[(4-propan-2-ylphenyl)sulfanylmethyl]benzenecarboximidamide?
The IUPAC name of 3-fluoro-4-[(4-propan-2-ylphenyl)sulfanylmethyl]benzenecarboximidamide (CID 28528860) is 3-fluoro-4-[(4-propan-2-ylphenyl)sulfanylmethyl]benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-4-[(4-propan-2-ylphenyl)sulfanylmethyl]benzenecarboximidamide?
The canonical SMILES for 3-fluoro-4-[(4-propan-2-ylphenyl)sulfanylmethyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(CSc2ccc(C(C)C)cc2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[(4-propan-2-ylphenyl)sulfanylmethyl]benzenecarboximidamide?
The InChIKey is XAPVUEUDFUNOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2S/c1-11(2)12-5-7-15(8-6-12)21-10-14-4-3-13(17(19)20)9-16(14)18/h3-9,11H,10H2,1-2H3,(H3,19,20).
What are the key properties of 3-fluoro-4-[(4-propan-2-ylphenyl)sulfanylmethyl]benzenecarboximidamide?
3-fluoro-4-[(4-propan-2-ylphenyl)sulfanylmethyl]benzenecarboximidamide has a molecular weight of 302.42 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(4-propan-2-ylphenyl)sulfanylmethyl]benzenecarboximidamide is sourced from PubChem (CID 28528860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).