2-(3,4-difluorophenyl)sulfanyl-N-[3-(methylamino)propyl]acetamide

C12H16F2N2OS — CID 119432812

IUPAC2-(3,4-difluorophenyl)sulfanyl-N-[3-(methylamino)propyl]acetamide
SMILESCNCCCNC(=O)CSc1ccc(F)c(F)c1
InChIInChI=1S/C12H16F2N2OS/c1-15-5-2-6-16-12(17)8-18-9-3-4-10(13)11(14)7-9/h3-4,7,15H,2,5-6,8H2,1H3,(H,16,17)
InChIKeyDWYDSYHNDIJECK-UHFFFAOYSA-N
MW274.34 g/mol
LogP1.78
Rot. Bonds7

About 2-(3,4-difluorophenyl)sulfanyl-N-[3-(methylamino)propyl]acetamide

2-(3,4-difluorophenyl)sulfanyl-N-[3-(methylamino)propyl]acetamide (PubChem CID 119432812) has the molecular formula C12H16F2N2OS and a molecular weight of 274.34 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)sulfanyl-N-[3-(methylamino)propyl]acetamide.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)sulfanyl-N-[3-(methylamino)propyl]acetamide
PubChem CID119432812
Molecular FormulaC12H16F2N2OS
Molecular Weight274.34 g/mol
Exact Mass274.10
IUPAC Name2-(3,4-difluorophenyl)sulfanyl-N-[3-(methylamino)propyl]acetamide
SMILESCNCCCNC(=O)CSc1ccc(F)c(F)c1
InChIInChI=1S/C12H16F2N2OS/c1-15-5-2-6-16-12(17)8-18-9-3-4-10(13)11(14)7-9/h3-4,7,15H,2,5-6,8H2,1H3,(H,16,17)
InChIKeyDWYDSYHNDIJECK-UHFFFAOYSA-N
XLogP1.78
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 51.78
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

2-(3,4-difluorophenyl)sulfanyl-N-(5-hydroxypentyl)acetamide
CID 107319095
N-(2-acetamidoethyl)-2-(3,4-difluorophenyl)sulfanylacetamide
CID 78811528
2-(3,4-difluorophenyl)sulfanyl-N-methylacetamide
CID 60665693
ethyl 4-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]butanoate
CID 60665471
3-(3,4-difluorophenyl)sulfanyl-N-methylpropan-1-amine
CID 61385791
N-(3,3-difluoro-2-hydroxypropyl)-2-(3,4-difluorophenyl)sulfanylacetamide
CID 103770230
2-(3,4-difluorophenyl)sulfanyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)acetamide
CID 78810219
4-(3,4-difluorophenyl)-N-[3-(methylamino)propyl]-4-oxobutanamide;hydrochloride
CID 119431245
2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-N-(2,6-dimethylphenyl)acetamide
CID 9055689
3-(4-chlorophenyl)sulfanyl-N-[3-(methylamino)propyl]propanamide;hydrochloride
CID 119431353
(2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]propanoic acid
CID 54990911
2-(3,4-difluorophenyl)sulfanyl-N-(2-phenylbutyl)acetamide
CID 134008249

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)sulfanyl-N-[3-(methylamino)propyl]acetamide?
The IUPAC name of 2-(3,4-difluorophenyl)sulfanyl-N-[3-(methylamino)propyl]acetamide (CID 119432812) is 2-(3,4-difluorophenyl)sulfanyl-N-[3-(methylamino)propyl]acetamide.
What is the SMILES notation for 2-(3,4-difluorophenyl)sulfanyl-N-[3-(methylamino)propyl]acetamide?
The canonical SMILES for 2-(3,4-difluorophenyl)sulfanyl-N-[3-(methylamino)propyl]acetamide is CNCCCNC(=O)CSc1ccc(F)c(F)c1.
What is the InChIKey of 2-(3,4-difluorophenyl)sulfanyl-N-[3-(methylamino)propyl]acetamide?
The InChIKey is DWYDSYHNDIJECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2OS/c1-15-5-2-6-16-12(17)8-18-9-3-4-10(13)11(14)7-9/h3-4,7,15H,2,5-6,8H2,1H3,(H,16,17).
What are the key properties of 2-(3,4-difluorophenyl)sulfanyl-N-[3-(methylamino)propyl]acetamide?
2-(3,4-difluorophenyl)sulfanyl-N-[3-(methylamino)propyl]acetamide has a molecular weight of 274.34 g/mol, XLogP of 1.78, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)sulfanyl-N-[3-(methylamino)propyl]acetamide is sourced from PubChem (CID 119432812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).