2-(oxan-2-ylamino)-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]benzenecarboximidoyl fluoride

C17H23FN2OS — CID 145199593

IUPAC2-(oxan-2-ylamino)-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]benzenecarboximidoyl fluoride
SMILES[H]/N=C(\F)c1cc(C#CS(C)(C)C)ccc1NC1CCCCO1
InChIInChI=1S/C17H23FN2OS/c1-22(2,3)11-9-13-7-8-15(14(12-13)17(18)19)20-16-6-4-5-10-21-16/h7-8,12,16,19-20H,4-6,10H2,1-3H3/b19-17-
InChIKeyVVXQXKVOHVCKIZ-ZPHPHTNESA-N
MW322.45 g/mol
LogP3.92
Rot. Bonds3

About 2-(oxan-2-ylamino)-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]benzenecarboximidoyl fluoride

2-(oxan-2-ylamino)-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]benzenecarboximidoyl fluoride (PubChem CID 145199593) has the molecular formula C17H23FN2OS and a molecular weight of 322.45 g/mol. Its IUPAC name is 2-(oxan-2-ylamino)-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]benzenecarboximidoyl fluoride.

Molecular Properties

Compound Name2-(oxan-2-ylamino)-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]benzenecarboximidoyl fluoride
PubChem CID145199593
Molecular FormulaC17H23FN2OS
Molecular Weight322.45 g/mol
Exact Mass322.15
IUPAC Name2-(oxan-2-ylamino)-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]benzenecarboximidoyl fluoride
SMILES[H]/N=C(\F)c1cc(C#CS(C)(C)C)ccc1NC1CCCCO1
InChIInChI=1S/C17H23FN2OS/c1-22(2,3)11-9-13-7-8-15(14(12-13)17(18)19)20-16-6-4-5-10-21-16/h7-8,12,16,19-20H,4-6,10H2,1-3H3/b19-17-
InChIKeyVVXQXKVOHVCKIZ-ZPHPHTNESA-N
XLogP3.92
TPSA45.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-2-ylamino)-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]benzenecarboximidoyl fluoride?
The IUPAC name of 2-(oxan-2-ylamino)-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]benzenecarboximidoyl fluoride (CID 145199593) is 2-(oxan-2-ylamino)-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]benzenecarboximidoyl fluoride.
What is the SMILES notation for 2-(oxan-2-ylamino)-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]benzenecarboximidoyl fluoride?
The canonical SMILES for 2-(oxan-2-ylamino)-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]benzenecarboximidoyl fluoride is [H]/N=C(\F)c1cc(C#CS(C)(C)C)ccc1NC1CCCCO1.
What is the InChIKey of 2-(oxan-2-ylamino)-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]benzenecarboximidoyl fluoride?
The InChIKey is VVXQXKVOHVCKIZ-ZPHPHTNESA-N. The full InChI is InChI=1S/C17H23FN2OS/c1-22(2,3)11-9-13-7-8-15(14(12-13)17(18)19)20-16-6-4-5-10-21-16/h7-8,12,16,19-20H,4-6,10H2,1-3H3/b19-17-.
What are the key properties of 2-(oxan-2-ylamino)-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]benzenecarboximidoyl fluoride?
2-(oxan-2-ylamino)-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]benzenecarboximidoyl fluoride has a molecular weight of 322.45 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-2-ylamino)-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]benzenecarboximidoyl fluoride is sourced from PubChem (CID 145199593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).