2-(cyanomethylsulfanyl)-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide

C13H15FN2OS — CID 51078766

IUPAC2-(cyanomethylsulfanyl)-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide
SMILESCC(c1ccc(F)cc1)N(C)C(=O)CSCC#N
InChIInChI=1S/C13H15FN2OS/c1-10(11-3-5-12(14)6-4-11)16(2)13(17)9-18-8-7-15/h3-6,10H,8-9H2,1-2H3
InChIKeyNLCJUKPOQSFNNP-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.60
Rot. Bonds5

About 2-(cyanomethylsulfanyl)-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide

2-(cyanomethylsulfanyl)-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide (PubChem CID 51078766) has the molecular formula C13H15FN2OS and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-(cyanomethylsulfanyl)-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(cyanomethylsulfanyl)-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide
PubChem CID51078766
Molecular FormulaC13H15FN2OS
Molecular Weight266.34 g/mol
Exact Mass266.09
IUPAC Name2-(cyanomethylsulfanyl)-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide
SMILESCC(c1ccc(F)cc1)N(C)C(=O)CSCC#N
InChIInChI=1S/C13H15FN2OS/c1-10(11-3-5-12(14)6-4-11)16(2)13(17)9-18-8-7-15/h3-6,10H,8-9H2,1-2H3
InChIKeyNLCJUKPOQSFNNP-UHFFFAOYSA-N
XLogP2.60
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[1-(4-fluorophenyl)ethyl-methylamino]-2-oxoethyl]sulfanylacetic acid
CID 113219837
N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-pyridin-2-ylsulfanylacetamide
CID 134042036
6-[1-(4-fluorophenyl)ethyl-methylamino]-6-oxohexanoic acid
CID 60952600
N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-(prop-2-ynylamino)acetamide
CID 112722717
2-[[2-[1-(4-fluorophenyl)ethyl-methylamino]-2-oxoethyl]-methylamino]acetamide
CID 56815151
N-[1-(4-fluorophenyl)ethyl]-2-(2-hydroxyphenoxy)-N-methylacetamide
CID 78824888
2,2-difluoro-N-[(1S)-1-(4-fluorophenyl)ethyl]-N-methylacetamide
CID 124671108
N-[1-(4-fluorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 46669540
N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)acetamide
CID 47092024
N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 24569030
2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide
CID 55469146
2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide
CID 24571115

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethylsulfanyl)-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide?
The IUPAC name of 2-(cyanomethylsulfanyl)-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide (CID 51078766) is 2-(cyanomethylsulfanyl)-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide.
What is the SMILES notation for 2-(cyanomethylsulfanyl)-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide?
The canonical SMILES for 2-(cyanomethylsulfanyl)-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide is CC(c1ccc(F)cc1)N(C)C(=O)CSCC#N.
What is the InChIKey of 2-(cyanomethylsulfanyl)-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide?
The InChIKey is NLCJUKPOQSFNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2OS/c1-10(11-3-5-12(14)6-4-11)16(2)13(17)9-18-8-7-15/h3-6,10H,8-9H2,1-2H3.
What are the key properties of 2-(cyanomethylsulfanyl)-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide?
2-(cyanomethylsulfanyl)-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide has a molecular weight of 266.34 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethylsulfanyl)-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide is sourced from PubChem (CID 51078766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).