2-(4-amino-2-fluorophenyl)sulfanyl-N-(2-cyanoethyl)-N-methylacetamide

C12H14FN3OS — CID 43303529

IUPAC2-(4-amino-2-fluorophenyl)sulfanyl-N-(2-cyanoethyl)-N-methylacetamide
SMILESCN(CCC#N)C(=O)CSc1ccc(N)cc1F
InChIInChI=1S/C12H14FN3OS/c1-16(6-2-5-14)12(17)8-18-11-4-3-9(15)7-10(11)13/h3-4,7H,2,6,8,15H2,1H3
InChIKeyHJQBSRVLENWJAD-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.87
Rot. Bonds5

About 2-(4-amino-2-fluorophenyl)sulfanyl-N-(2-cyanoethyl)-N-methylacetamide

2-(4-amino-2-fluorophenyl)sulfanyl-N-(2-cyanoethyl)-N-methylacetamide (PubChem CID 43303529) has the molecular formula C12H14FN3OS and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-(4-amino-2-fluorophenyl)sulfanyl-N-(2-cyanoethyl)-N-methylacetamide.

Molecular Properties

Compound Name2-(4-amino-2-fluorophenyl)sulfanyl-N-(2-cyanoethyl)-N-methylacetamide
PubChem CID43303529
Molecular FormulaC12H14FN3OS
Molecular Weight267.33 g/mol
Exact Mass267.08
IUPAC Name2-(4-amino-2-fluorophenyl)sulfanyl-N-(2-cyanoethyl)-N-methylacetamide
SMILESCN(CCC#N)C(=O)CSc1ccc(N)cc1F
InChIInChI=1S/C12H14FN3OS/c1-16(6-2-5-14)12(17)8-18-11-4-3-9(15)7-10(11)13/h3-4,7H,2,6,8,15H2,1H3
InChIKeyHJQBSRVLENWJAD-UHFFFAOYSA-N
XLogP1.87
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-4-chlorophenyl)sulfanyl-N-(2-cyanoethyl)-N-methylacetamide
CID 43250905
3-(4-amino-2-fluorophenyl)sulfanyl-N,N-dimethylpropanamide
CID 60962249
N-(2-cyanoethyl)-2-(3,4-dimethylphenyl)sulfanyl-N-methylacetamide
CID 43213482
2-(4-amino-2-bromophenyl)sulfanyl-N-ethyl-N-methylacetamide
CID 82841917
4-[[2-(2,4-difluorophenyl)sulfanylacetyl]-methylamino]butanoic acid
CID 43360108
N-(2-cyanoethyl)-N-methyl-2-[4-(2-methylpropanoyl)phenyl]sulfanylacetamide
CID 82164926
propan-2-yl 2-(4-amino-2-fluorophenyl)sulfanylacetate
CID 43303372
4-[2-(dimethylamino)ethylsulfanyl]-3-fluoroaniline
CID 43303811
N-(2-cyanoethyl)-N-methyl-2-(4-nitrophenyl)sulfanylacetamide
CID 43385212
2-(4-amino-2,6-difluorophenyl)sulfanyl-N,N-dimethylacetamide
CID 61357517
methyl 4-[[2-(2,4-difluorophenyl)sulfanylacetyl]-methylamino]butanoate
CID 60714284
N-(2-cyanoethyl)-N-methyl-2-[methyl-[1-(4-sulfamoylphenyl)ethyl]amino]acetamide
CID 55412917

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2-fluorophenyl)sulfanyl-N-(2-cyanoethyl)-N-methylacetamide?
The IUPAC name of 2-(4-amino-2-fluorophenyl)sulfanyl-N-(2-cyanoethyl)-N-methylacetamide (CID 43303529) is 2-(4-amino-2-fluorophenyl)sulfanyl-N-(2-cyanoethyl)-N-methylacetamide.
What is the SMILES notation for 2-(4-amino-2-fluorophenyl)sulfanyl-N-(2-cyanoethyl)-N-methylacetamide?
The canonical SMILES for 2-(4-amino-2-fluorophenyl)sulfanyl-N-(2-cyanoethyl)-N-methylacetamide is CN(CCC#N)C(=O)CSc1ccc(N)cc1F.
What is the InChIKey of 2-(4-amino-2-fluorophenyl)sulfanyl-N-(2-cyanoethyl)-N-methylacetamide?
The InChIKey is HJQBSRVLENWJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3OS/c1-16(6-2-5-14)12(17)8-18-11-4-3-9(15)7-10(11)13/h3-4,7H,2,6,8,15H2,1H3.
What are the key properties of 2-(4-amino-2-fluorophenyl)sulfanyl-N-(2-cyanoethyl)-N-methylacetamide?
2-(4-amino-2-fluorophenyl)sulfanyl-N-(2-cyanoethyl)-N-methylacetamide has a molecular weight of 267.33 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2-fluorophenyl)sulfanyl-N-(2-cyanoethyl)-N-methylacetamide is sourced from PubChem (CID 43303529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).