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

C12H14ClN3OS — CID 43250905

IUPAC2-(2-amino-4-chlorophenyl)sulfanyl-N-(2-cyanoethyl)-N-methylacetamide
SMILESCN(CCC#N)C(=O)CSc1ccc(Cl)cc1N
InChIInChI=1S/C12H14ClN3OS/c1-16(6-2-5-14)12(17)8-18-11-4-3-9(13)7-10(11)15/h3-4,7H,2,6,8,15H2,1H3
InChIKeyNUBUWVZVBRJVKY-UHFFFAOYSA-N
MW283.78 g/mol
LogP2.39
Rot. Bonds5

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

2-(2-amino-4-chlorophenyl)sulfanyl-N-(2-cyanoethyl)-N-methylacetamide (PubChem CID 43250905) has the molecular formula C12H14ClN3OS and a molecular weight of 283.78 g/mol. Its IUPAC name is 2-(2-amino-4-chlorophenyl)sulfanyl-N-(2-cyanoethyl)-N-methylacetamide.

Molecular Properties

Compound Name2-(2-amino-4-chlorophenyl)sulfanyl-N-(2-cyanoethyl)-N-methylacetamide
PubChem CID43250905
Molecular FormulaC12H14ClN3OS
Molecular Weight283.78 g/mol
Exact Mass283.05
IUPAC Name2-(2-amino-4-chlorophenyl)sulfanyl-N-(2-cyanoethyl)-N-methylacetamide
SMILESCN(CCC#N)C(=O)CSc1ccc(Cl)cc1N
InChIInChI=1S/C12H14ClN3OS/c1-16(6-2-5-14)12(17)8-18-11-4-3-9(13)7-10(11)15/h3-4,7H,2,6,8,15H2,1H3
InChIKeyNUBUWVZVBRJVKY-UHFFFAOYSA-N
XLogP2.39
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.78
LogP ≤ 52.39
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-(4-amino-2-fluorophenyl)sulfanyl-N-(2-cyanoethyl)-N-methylacetamide
CID 43303529
N-(2-cyanoethyl)-3-(2,5-dichlorophenyl)sulfanyl-N-methylpropanamide
CID 43289949
N-(2-cyanoethyl)-2-(3,4-dimethylphenyl)sulfanyl-N-methylacetamide
CID 43213482
3-(3-chlorophenyl)sulfanyl-N-(2-cyanoethyl)-N-methylpropanamide
CID 62645592
N-(2-cyanoethyl)-2-(2,4-dichlorophenoxy)-N-methylacetamide
CID 43213478
N-(2-cyanoethyl)-N-methyl-2-[4-(2-methylpropanoyl)phenyl]sulfanylacetamide
CID 82164926
N-(2-cyanoethyl)-2-(2,5-dichlorophenyl)sulfonyl-N-methylacetamide
CID 64692201
N-(2-cyanoethyl)-N-methyl-2-(4-nitrophenyl)sulfanylacetamide
CID 43385212
5-chloro-N-(2-cyanoethyl)-2-hydrazinyl-N-methylbenzamide
CID 62238401
2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-methylacetamide
CID 7240607
4-chloro-2-[2-[2-cyanoethyl(methyl)amino]-2-oxoethoxy]benzoic acid
CID 60676350
N-(2-cyanoethyl)-3-(2,5-dichlorophenyl)sulfinyl-N-methylpropanamide
CID 64691689

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-chlorophenyl)sulfanyl-N-(2-cyanoethyl)-N-methylacetamide?
The IUPAC name of 2-(2-amino-4-chlorophenyl)sulfanyl-N-(2-cyanoethyl)-N-methylacetamide (CID 43250905) is 2-(2-amino-4-chlorophenyl)sulfanyl-N-(2-cyanoethyl)-N-methylacetamide.
What is the SMILES notation for 2-(2-amino-4-chlorophenyl)sulfanyl-N-(2-cyanoethyl)-N-methylacetamide?
The canonical SMILES for 2-(2-amino-4-chlorophenyl)sulfanyl-N-(2-cyanoethyl)-N-methylacetamide is CN(CCC#N)C(=O)CSc1ccc(Cl)cc1N.
What is the InChIKey of 2-(2-amino-4-chlorophenyl)sulfanyl-N-(2-cyanoethyl)-N-methylacetamide?
The InChIKey is NUBUWVZVBRJVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3OS/c1-16(6-2-5-14)12(17)8-18-11-4-3-9(13)7-10(11)15/h3-4,7H,2,6,8,15H2,1H3.
What are the key properties of 2-(2-amino-4-chlorophenyl)sulfanyl-N-(2-cyanoethyl)-N-methylacetamide?
2-(2-amino-4-chlorophenyl)sulfanyl-N-(2-cyanoethyl)-N-methylacetamide has a molecular weight of 283.78 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4-chlorophenyl)sulfanyl-N-(2-cyanoethyl)-N-methylacetamide is sourced from PubChem (CID 43250905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).