3-(3-aminobutylsulfanyl)-N-(2-fluorophenyl)propanamide

C13H19FN2OS — CID 66234179

IUPAC3-(3-aminobutylsulfanyl)-N-(2-fluorophenyl)propanamide
SMILESCC(N)CCSCCC(=O)Nc1ccccc1F
InChIInChI=1S/C13H19FN2OS/c1-10(15)6-8-18-9-7-13(17)16-12-5-3-2-4-11(12)14/h2-5,10H,6-9,15H2,1H3,(H,16,17)
InChIKeyYYACWYCTLQYADC-UHFFFAOYSA-N
MW270.37 g/mol
LogP2.62
Rot. Bonds7

About 3-(3-aminobutylsulfanyl)-N-(2-fluorophenyl)propanamide

3-(3-aminobutylsulfanyl)-N-(2-fluorophenyl)propanamide (PubChem CID 66234179) has the molecular formula C13H19FN2OS and a molecular weight of 270.37 g/mol. Its IUPAC name is 3-(3-aminobutylsulfanyl)-N-(2-fluorophenyl)propanamide.

Molecular Properties

Compound Name3-(3-aminobutylsulfanyl)-N-(2-fluorophenyl)propanamide
PubChem CID66234179
Molecular FormulaC13H19FN2OS
Molecular Weight270.37 g/mol
Exact Mass270.12
IUPAC Name3-(3-aminobutylsulfanyl)-N-(2-fluorophenyl)propanamide
SMILESCC(N)CCSCCC(=O)Nc1ccccc1F
InChIInChI=1S/C13H19FN2OS/c1-10(15)6-8-18-9-7-13(17)16-12-5-3-2-4-11(12)14/h2-5,10H,6-9,15H2,1H3,(H,16,17)
InChIKeyYYACWYCTLQYADC-UHFFFAOYSA-N
XLogP2.62
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.62
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-(1-aminopropan-2-ylsulfanyl)-N-(2-fluorophenyl)propanamide
CID 66220595
2-[3-(2-fluoroanilino)-3-oxopropyl]sulfanyl-3-methylbutanoic acid
CID 105354206
2-(3-aminobutylsulfanyl)-N-(2-methylphenyl)acetamide
CID 66231676
2-(3-aminobutylsulfanyl)-N-(2,6-difluorophenyl)acetamide
CID 66232808
N-(2-fluorophenyl)butanamide
CID 849021
N-(2-fluorophenyl)-4-hydrazinyl-4-oxobutanamide
CID 91820804
3-(3-aminobutylsulfanyl)-N-(4-cyanophenyl)propanamide
CID 66232376
4-amino-N-(3-fluoro-2-methylphenyl)-4-phenylbutanamide
CID 63324007
N-(2-cyanophenyl)-3-(3-methylbutylsulfanyl)propanamide
CID 107749554
4-amino-N-[2-(2,2-difluoroethoxy)phenyl]pentanamide;hydrochloride
CID 120563816
3-(2-amino-4-methylphenyl)sulfanyl-N-(2-fluorophenyl)propanamide
CID 43302341
(5R)-N-(2-fluorophenyl)-5,6-dihydroxyhexanamide
CID 176680522

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminobutylsulfanyl)-N-(2-fluorophenyl)propanamide?
The IUPAC name of 3-(3-aminobutylsulfanyl)-N-(2-fluorophenyl)propanamide (CID 66234179) is 3-(3-aminobutylsulfanyl)-N-(2-fluorophenyl)propanamide.
What is the SMILES notation for 3-(3-aminobutylsulfanyl)-N-(2-fluorophenyl)propanamide?
The canonical SMILES for 3-(3-aminobutylsulfanyl)-N-(2-fluorophenyl)propanamide is CC(N)CCSCCC(=O)Nc1ccccc1F.
What is the InChIKey of 3-(3-aminobutylsulfanyl)-N-(2-fluorophenyl)propanamide?
The InChIKey is YYACWYCTLQYADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2OS/c1-10(15)6-8-18-9-7-13(17)16-12-5-3-2-4-11(12)14/h2-5,10H,6-9,15H2,1H3,(H,16,17).
What are the key properties of 3-(3-aminobutylsulfanyl)-N-(2-fluorophenyl)propanamide?
3-(3-aminobutylsulfanyl)-N-(2-fluorophenyl)propanamide has a molecular weight of 270.37 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminobutylsulfanyl)-N-(2-fluorophenyl)propanamide is sourced from PubChem (CID 66234179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).