2-[2-(N-ethyl-2-fluoroanilino)ethoxy]propanethioamide

C13H19FN2OS — CID 114266238

IUPAC2-[2-(N-ethyl-2-fluoroanilino)ethoxy]propanethioamide
SMILESCCN(CCOC(C)C(N)=S)c1ccccc1F
InChIInChI=1S/C13H19FN2OS/c1-3-16(8-9-17-10(2)13(15)18)12-7-5-4-6-11(12)14/h4-7,10H,3,8-9H2,1-2H3,(H2,15,18)
InChIKeyUCWBMECXXXNDCB-UHFFFAOYSA-N
MW270.37 g/mol
LogP2.34
Rot. Bonds7

About 2-[2-(N-ethyl-2-fluoroanilino)ethoxy]propanethioamide

2-[2-(N-ethyl-2-fluoroanilino)ethoxy]propanethioamide (PubChem CID 114266238) has the molecular formula C13H19FN2OS and a molecular weight of 270.37 g/mol. Its IUPAC name is 2-[2-(N-ethyl-2-fluoroanilino)ethoxy]propanethioamide.

Molecular Properties

Compound Name2-[2-(N-ethyl-2-fluoroanilino)ethoxy]propanethioamide
PubChem CID114266238
Molecular FormulaC13H19FN2OS
Molecular Weight270.37 g/mol
Exact Mass270.12
IUPAC Name2-[2-(N-ethyl-2-fluoroanilino)ethoxy]propanethioamide
SMILESCCN(CCOC(C)C(N)=S)c1ccccc1F
InChIInChI=1S/C13H19FN2OS/c1-3-16(8-9-17-10(2)13(15)18)12-7-5-4-6-11(12)14/h4-7,10H,3,8-9H2,1-2H3,(H2,15,18)
InChIKeyUCWBMECXXXNDCB-UHFFFAOYSA-N
XLogP2.34
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-(N-ethyl-2-fluoroanilino)butanoic acid
CID 63054175
3-(N-ethyl-2-fluoroanilino)propanehydrazide
CID 63583064
2-fluoro-6-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide
CID 81055307
1-N-ethyl-1-N-(2-fluorophenyl)-4-methoxybutane-1,2-diamine
CID 62478003
4-(N-ethyl-2-fluoroanilino)-2-(methylamino)butan-1-ol
CID 64791728
3-(N-ethyl-2-fluoroanilino)propane-1,2-diol
CID 82849393
N'-ethyl-N'-(2-fluorophenyl)-1-(4-methylphenyl)propane-1,3-diamine
CID 62618774
2-[bis(2-ethoxyethyl)amino]-6-fluorobenzenecarbothioamide
CID 82960777
4-[(1R)-1-aminoethyl]-N-ethyl-2-fluoro-N-(2-methoxyethyl)aniline
CID 63368752
1-(4-chlorophenyl)-N'-ethyl-N'-(2-fluorophenyl)propane-1,3-diamine
CID 63493331
N-ethyl-N-(2-fluorophenyl)-2-methylpentane-1,5-diamine
CID 113440602
N-(3-bromophenyl)-N'-ethyl-N'-(2-fluorophenyl)ethane-1,2-diamine
CID 63502362

Frequently Asked Questions

What is the IUPAC name of 2-[2-(N-ethyl-2-fluoroanilino)ethoxy]propanethioamide?
The IUPAC name of 2-[2-(N-ethyl-2-fluoroanilino)ethoxy]propanethioamide (CID 114266238) is 2-[2-(N-ethyl-2-fluoroanilino)ethoxy]propanethioamide.
What is the SMILES notation for 2-[2-(N-ethyl-2-fluoroanilino)ethoxy]propanethioamide?
The canonical SMILES for 2-[2-(N-ethyl-2-fluoroanilino)ethoxy]propanethioamide is CCN(CCOC(C)C(N)=S)c1ccccc1F.
What is the InChIKey of 2-[2-(N-ethyl-2-fluoroanilino)ethoxy]propanethioamide?
The InChIKey is UCWBMECXXXNDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2OS/c1-3-16(8-9-17-10(2)13(15)18)12-7-5-4-6-11(12)14/h4-7,10H,3,8-9H2,1-2H3,(H2,15,18).
What are the key properties of 2-[2-(N-ethyl-2-fluoroanilino)ethoxy]propanethioamide?
2-[2-(N-ethyl-2-fluoroanilino)ethoxy]propanethioamide has a molecular weight of 270.37 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(N-ethyl-2-fluoroanilino)ethoxy]propanethioamide is sourced from PubChem (CID 114266238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).