3-(2-fluorophenyl)sulfanyl-N-[2-(methylamino)ethyl]propanamide

C12H17FN2OS — CID 119502265

IUPAC3-(2-fluorophenyl)sulfanyl-N-[2-(methylamino)ethyl]propanamide
SMILESCNCCNC(=O)CCSc1ccccc1F
InChIInChI=1S/C12H17FN2OS/c1-14-7-8-15-12(16)6-9-17-11-5-3-2-4-10(11)13/h2-5,14H,6-9H2,1H3,(H,15,16)
InChIKeyCJHWGUFZBSCBIZ-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.64
Rot. Bonds7

About 3-(2-fluorophenyl)sulfanyl-N-[2-(methylamino)ethyl]propanamide

3-(2-fluorophenyl)sulfanyl-N-[2-(methylamino)ethyl]propanamide (PubChem CID 119502265) has the molecular formula C12H17FN2OS and a molecular weight of 256.35 g/mol. Its IUPAC name is 3-(2-fluorophenyl)sulfanyl-N-[2-(methylamino)ethyl]propanamide.

Molecular Properties

Compound Name3-(2-fluorophenyl)sulfanyl-N-[2-(methylamino)ethyl]propanamide
PubChem CID119502265
Molecular FormulaC12H17FN2OS
Molecular Weight256.35 g/mol
Exact Mass256.10
IUPAC Name3-(2-fluorophenyl)sulfanyl-N-[2-(methylamino)ethyl]propanamide
SMILESCNCCNC(=O)CCSc1ccccc1F
InChIInChI=1S/C12H17FN2OS/c1-14-7-8-15-12(16)6-9-17-11-5-3-2-4-10(11)13/h2-5,14H,6-9H2,1H3,(H,15,16)
InChIKeyCJHWGUFZBSCBIZ-UHFFFAOYSA-N
XLogP1.64
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-fluorophenyl)sulfanyl-N-(3-hydroxypropyl)propanamide
CID 43417674
3-(2-chlorophenyl)sulfanyl-N-[2-(methylamino)ethyl]propanamide;hydrochloride
CID 119500451
N-[2-[3-(2-fluorophenyl)sulfanylpropanoylamino]ethyl]furan-2-carboxamide
CID 34452082
3-(2-fluorophenyl)sulfanyl-N-[(2R)-2-hydroxypropyl]propanamide
CID 83032259
3-(2-fluorophenyl)sulfanylpropanehydrazide
CID 43236853
2-[[2-[3-(2-fluorophenyl)sulfanylpropanoylamino]acetyl]amino]acetic acid
CID 43465386
3-(2-fluorophenyl)sulfanyl-N-[4-(N-methylanilino)butyl]propanamide
CID 60566492
4-[[3-(2-fluorophenyl)sulfanylpropanoylamino]methyl]-N-methylbenzamide
CID 134007376
3-(2-fluorophenyl)sulfanyl-N-[2-(2-methoxy-5-methylphenyl)ethyl]propanamide
CID 38712022
1-[[3-(2-fluorophenyl)sulfanylpropanoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115449302
3-(2-fluorophenyl)sulfanyl-N-[(2S)-1-hydroxybutan-2-yl]propanamide
CID 93041484
2-[3-(2-fluorophenyl)sulfanylpropanoylamino]butanoic acid
CID 43469420

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)sulfanyl-N-[2-(methylamino)ethyl]propanamide?
The IUPAC name of 3-(2-fluorophenyl)sulfanyl-N-[2-(methylamino)ethyl]propanamide (CID 119502265) is 3-(2-fluorophenyl)sulfanyl-N-[2-(methylamino)ethyl]propanamide.
What is the SMILES notation for 3-(2-fluorophenyl)sulfanyl-N-[2-(methylamino)ethyl]propanamide?
The canonical SMILES for 3-(2-fluorophenyl)sulfanyl-N-[2-(methylamino)ethyl]propanamide is CNCCNC(=O)CCSc1ccccc1F.
What is the InChIKey of 3-(2-fluorophenyl)sulfanyl-N-[2-(methylamino)ethyl]propanamide?
The InChIKey is CJHWGUFZBSCBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2OS/c1-14-7-8-15-12(16)6-9-17-11-5-3-2-4-10(11)13/h2-5,14H,6-9H2,1H3,(H,15,16).
What are the key properties of 3-(2-fluorophenyl)sulfanyl-N-[2-(methylamino)ethyl]propanamide?
3-(2-fluorophenyl)sulfanyl-N-[2-(methylamino)ethyl]propanamide has a molecular weight of 256.35 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)sulfanyl-N-[2-(methylamino)ethyl]propanamide is sourced from PubChem (CID 119502265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).