[3-[2-(ethylamino)ethoxy]-2-fluoropropyl]carbamothioic S-acid

C8H17FN2O2S — CID 159282761

IUPAC[3-[2-(ethylamino)ethoxy]-2-fluoropropyl]carbamothioic S-acid
SMILESCCNCCOCC(F)CNC(=O)S
InChIInChI=1S/C8H17FN2O2S/c1-2-10-3-4-13-6-7(9)5-11-8(12)14/h7,10H,2-6H2,1H3,(H2,11,12,14)
InChIKeyKZCZYUVDUHWVEZ-UHFFFAOYSA-N
MW224.30 g/mol
LogP0.59
Rot. Bonds8

About [3-[2-(ethylamino)ethoxy]-2-fluoropropyl]carbamothioic S-acid

[3-[2-(ethylamino)ethoxy]-2-fluoropropyl]carbamothioic S-acid (PubChem CID 159282761) has the molecular formula C8H17FN2O2S and a molecular weight of 224.30 g/mol. Its IUPAC name is [3-[2-(ethylamino)ethoxy]-2-fluoropropyl]carbamothioic S-acid.

Molecular Properties

Compound Name[3-[2-(ethylamino)ethoxy]-2-fluoropropyl]carbamothioic S-acid
PubChem CID159282761
Molecular FormulaC8H17FN2O2S
Molecular Weight224.30 g/mol
Exact Mass224.10
IUPAC Name[3-[2-(ethylamino)ethoxy]-2-fluoropropyl]carbamothioic S-acid
SMILESCCNCCOCC(F)CNC(=O)S
InChIInChI=1S/C8H17FN2O2S/c1-2-10-3-4-13-6-7(9)5-11-8(12)14/h7,10H,2-6H2,1H3,(H2,11,12,14)
InChIKeyKZCZYUVDUHWVEZ-UHFFFAOYSA-N
XLogP0.59
TPSA50.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 [3-[2-(ethylamino)ethoxy]-2-fluoropropyl]carbamothioic S-acid?
The IUPAC name of [3-[2-(ethylamino)ethoxy]-2-fluoropropyl]carbamothioic S-acid (CID 159282761) is [3-[2-(ethylamino)ethoxy]-2-fluoropropyl]carbamothioic S-acid.
What is the SMILES notation for [3-[2-(ethylamino)ethoxy]-2-fluoropropyl]carbamothioic S-acid?
The canonical SMILES for [3-[2-(ethylamino)ethoxy]-2-fluoropropyl]carbamothioic S-acid is CCNCCOCC(F)CNC(=O)S.
What is the InChIKey of [3-[2-(ethylamino)ethoxy]-2-fluoropropyl]carbamothioic S-acid?
The InChIKey is KZCZYUVDUHWVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17FN2O2S/c1-2-10-3-4-13-6-7(9)5-11-8(12)14/h7,10H,2-6H2,1H3,(H2,11,12,14).
What are the key properties of [3-[2-(ethylamino)ethoxy]-2-fluoropropyl]carbamothioic S-acid?
[3-[2-(ethylamino)ethoxy]-2-fluoropropyl]carbamothioic S-acid has a molecular weight of 224.30 g/mol, XLogP of 0.59, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(ethylamino)ethoxy]-2-fluoropropyl]carbamothioic S-acid is sourced from PubChem (CID 159282761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).