N-(2-cyanoethyl)-2-(2,5-difluorophenyl)sulfanyl-N-methylacetamide

C12H12F2N2OS — CID 43395533

IUPACN-(2-cyanoethyl)-2-(2,5-difluorophenyl)sulfanyl-N-methylacetamide
SMILESCN(CCC#N)C(=O)CSc1cc(F)ccc1F
InChIInChI=1S/C12H12F2N2OS/c1-16(6-2-5-15)12(17)8-18-11-7-9(13)3-4-10(11)14/h3-4,7H,2,6,8H2,1H3
InChIKeyAUFPDQIGQXPOST-UHFFFAOYSA-N
MW270.30 g/mol
LogP2.43
Rot. Bonds5

About N-(2-cyanoethyl)-2-(2,5-difluorophenyl)sulfanyl-N-methylacetamide

N-(2-cyanoethyl)-2-(2,5-difluorophenyl)sulfanyl-N-methylacetamide (PubChem CID 43395533) has the molecular formula C12H12F2N2OS and a molecular weight of 270.30 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-(2,5-difluorophenyl)sulfanyl-N-methylacetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-(2,5-difluorophenyl)sulfanyl-N-methylacetamide
PubChem CID43395533
Molecular FormulaC12H12F2N2OS
Molecular Weight270.30 g/mol
Exact Mass270.06
IUPAC NameN-(2-cyanoethyl)-2-(2,5-difluorophenyl)sulfanyl-N-methylacetamide
SMILESCN(CCC#N)C(=O)CSc1cc(F)ccc1F
InChIInChI=1S/C12H12F2N2OS/c1-16(6-2-5-15)12(17)8-18-11-7-9(13)3-4-10(11)14/h3-4,7H,2,6,8H2,1H3
InChIKeyAUFPDQIGQXPOST-UHFFFAOYSA-N
XLogP2.43
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.30
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-fluorophenyl)sulfanyl-N-methyl-N-(1-methylpiperidin-4-yl)acetamide
CID 51072581
Acetamide, 2-(phenylthio)-N-butyl-N-ethyl-
CID 2164695
2-(4-Fluorophenyl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 2200156
N-(2-cyanoethyl)-2-(2,5-difluorophenyl)sulfanylacetamide
CID 8200018
N-(2-cyanoethyl)-2-(2,4-difluorophenyl)sulfanylacetamide
CID 8837243
3-Phenylsulfanyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one
CID 45505203
1-(3-((Dimethylamino)methyl)-1,4-thiazepan-4-yl)-2-((4-fluorophenyl)thio)ethanone
CID 71801731
2-(p-fluorophenylthio)-1-[(S)-3-(methylthio)-1-pyrrolidinyl]-1-ethanone
CID 97427187
N,N-diethyl-2,2-difluoro-2-phenylsulfanylacetamide
CID 15152841
N-[(3-fluorophenyl)sulfanylmethyl]-N-methylacetamide
CID 56850313
1-[1-(4-Fluorophenyl)sulfanylethyl]pyrrolidin-2-one
CID 101898098
2,2,2-Trifluoro-1-(5-fluoro-4-(phenylthio)-3,6-dihydropyridin-1(2H)-yl)ethan-1-one
CID 134827888

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-(2,5-difluorophenyl)sulfanyl-N-methylacetamide?
The IUPAC name of N-(2-cyanoethyl)-2-(2,5-difluorophenyl)sulfanyl-N-methylacetamide (CID 43395533) is N-(2-cyanoethyl)-2-(2,5-difluorophenyl)sulfanyl-N-methylacetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-(2,5-difluorophenyl)sulfanyl-N-methylacetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-(2,5-difluorophenyl)sulfanyl-N-methylacetamide is CN(CCC#N)C(=O)CSc1cc(F)ccc1F.
What is the InChIKey of N-(2-cyanoethyl)-2-(2,5-difluorophenyl)sulfanyl-N-methylacetamide?
The InChIKey is AUFPDQIGQXPOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2OS/c1-16(6-2-5-15)12(17)8-18-11-7-9(13)3-4-10(11)14/h3-4,7H,2,6,8H2,1H3.
What are the key properties of N-(2-cyanoethyl)-2-(2,5-difluorophenyl)sulfanyl-N-methylacetamide?
N-(2-cyanoethyl)-2-(2,5-difluorophenyl)sulfanyl-N-methylacetamide has a molecular weight of 270.30 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-(2,5-difluorophenyl)sulfanyl-N-methylacetamide is sourced from PubChem (CID 43395533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).