[2-fluoro-3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propyl]carbamothioic S-acid

C11H23FN2O3S — CID 166678982

IUPAC[2-fluoro-3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propyl]carbamothioic S-acid
SMILESCC(C)NCCOCCOCC(F)CNC(=O)S
InChIInChI=1S/C11H23FN2O3S/c1-9(2)13-3-4-16-5-6-17-8-10(12)7-14-11(15)18/h9-10,13H,3-8H2,1-2H3,(H2,14,15,18)
InChIKeyJLOLWNNSOXZWLO-UHFFFAOYSA-N
MW282.38 g/mol
LogP1.00
Rot. Bonds11

About [2-fluoro-3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propyl]carbamothioic S-acid

[2-fluoro-3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propyl]carbamothioic S-acid (PubChem CID 166678982) has the molecular formula C11H23FN2O3S and a molecular weight of 282.38 g/mol. Its IUPAC name is [2-fluoro-3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propyl]carbamothioic S-acid.

Molecular Properties

Compound Name[2-fluoro-3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propyl]carbamothioic S-acid
PubChem CID166678982
Molecular FormulaC11H23FN2O3S
Molecular Weight282.38 g/mol
Exact Mass282.14
IUPAC Name[2-fluoro-3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propyl]carbamothioic S-acid
SMILESCC(C)NCCOCCOCC(F)CNC(=O)S
InChIInChI=1S/C11H23FN2O3S/c1-9(2)13-3-4-16-5-6-17-8-10(12)7-14-11(15)18/h9-10,13H,3-8H2,1-2H3,(H2,14,15,18)
InChIKeyJLOLWNNSOXZWLO-UHFFFAOYSA-N
XLogP1.00
TPSA59.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propyl]carbamothioic S-acid?
The IUPAC name of [2-fluoro-3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propyl]carbamothioic S-acid (CID 166678982) is [2-fluoro-3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propyl]carbamothioic S-acid.
What is the SMILES notation for [2-fluoro-3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propyl]carbamothioic S-acid?
The canonical SMILES for [2-fluoro-3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propyl]carbamothioic S-acid is CC(C)NCCOCCOCC(F)CNC(=O)S.
What is the InChIKey of [2-fluoro-3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propyl]carbamothioic S-acid?
The InChIKey is JLOLWNNSOXZWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23FN2O3S/c1-9(2)13-3-4-16-5-6-17-8-10(12)7-14-11(15)18/h9-10,13H,3-8H2,1-2H3,(H2,14,15,18).
What are the key properties of [2-fluoro-3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propyl]carbamothioic S-acid?
[2-fluoro-3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propyl]carbamothioic S-acid has a molecular weight of 282.38 g/mol, XLogP of 1.00, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propyl]carbamothioic S-acid is sourced from PubChem (CID 166678982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).