3-(3-chlorophenyl)sulfanyl-N-(2-cyanoethyl)-N-methylpropanamide

C13H15ClN2OS — CID 62645592

IUPAC3-(3-chlorophenyl)sulfanyl-N-(2-cyanoethyl)-N-methylpropanamide
SMILESCN(CCC#N)C(=O)CCSc1cccc(Cl)c1
InChIInChI=1S/C13H15ClN2OS/c1-16(8-3-7-15)13(17)6-9-18-12-5-2-4-11(14)10-12/h2,4-5,10H,3,6,8-9H2,1H3
InChIKeyCYALKLGQHJMXLW-UHFFFAOYSA-N
MW282.80 g/mol
LogP3.19
Rot. Bonds6

About 3-(3-chlorophenyl)sulfanyl-N-(2-cyanoethyl)-N-methylpropanamide

3-(3-chlorophenyl)sulfanyl-N-(2-cyanoethyl)-N-methylpropanamide (PubChem CID 62645592) has the molecular formula C13H15ClN2OS and a molecular weight of 282.80 g/mol. Its IUPAC name is 3-(3-chlorophenyl)sulfanyl-N-(2-cyanoethyl)-N-methylpropanamide.

Molecular Properties

Compound Name3-(3-chlorophenyl)sulfanyl-N-(2-cyanoethyl)-N-methylpropanamide
PubChem CID62645592
Molecular FormulaC13H15ClN2OS
Molecular Weight282.80 g/mol
Exact Mass282.06
IUPAC Name3-(3-chlorophenyl)sulfanyl-N-(2-cyanoethyl)-N-methylpropanamide
SMILESCN(CCC#N)C(=O)CCSc1cccc(Cl)c1
InChIInChI=1S/C13H15ClN2OS/c1-16(8-3-7-15)13(17)6-9-18-12-5-2-4-11(14)10-12/h2,4-5,10H,3,6,8-9H2,1H3
InChIKeyCYALKLGQHJMXLW-UHFFFAOYSA-N
XLogP3.19
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.80
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-cyanoethyl)-3-(2,5-dichlorophenyl)sulfanyl-N-methylpropanamide
CID 43289949
N-(2-cyanoethyl)-3-(3,4-dimethylphenyl)sulfanyl-N-methylpropanamide
CID 43214065
3-[(3-chlorophenyl)sulfonylamino]-N-(2-cyanoethyl)-N-methylpropanamide
CID 78797988
2-[(3-chlorophenyl)methyl-methylamino]-N-(2-cyanoethyl)-N-methylacetamide
CID 60696496
N-(2-cyanoethyl)-N-methyl-3-(5-methylpyrimidin-2-yl)sulfanylpropanamide
CID 61383078
2-(2-amino-4-chlorophenyl)sulfanyl-N-(2-cyanoethyl)-N-methylacetamide
CID 43250905
N-(2-cyanoethyl)-2-(2,4-dichlorophenoxy)-N-methylacetamide
CID 43213478
3-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-cyanoethyl)-N-methylpropanamide
CID 43290028
N-(2-cyanoethyl)-3-(2,5-dichlorophenyl)sulfinyl-N-methylpropanamide
CID 64691689
N-(2-cyanoethyl)-N-methyl-3-(4-methylpyrimidin-2-yl)sulfanylpropanamide
CID 55054229
N-(2-cyanoethyl)-2-(3,4-dimethylphenyl)sulfanyl-N-methylacetamide
CID 43213482
3-(3-aminophenoxy)-N-(2-cyanoethyl)-N-methylpropanamide
CID 61093339

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)sulfanyl-N-(2-cyanoethyl)-N-methylpropanamide?
The IUPAC name of 3-(3-chlorophenyl)sulfanyl-N-(2-cyanoethyl)-N-methylpropanamide (CID 62645592) is 3-(3-chlorophenyl)sulfanyl-N-(2-cyanoethyl)-N-methylpropanamide.
What is the SMILES notation for 3-(3-chlorophenyl)sulfanyl-N-(2-cyanoethyl)-N-methylpropanamide?
The canonical SMILES for 3-(3-chlorophenyl)sulfanyl-N-(2-cyanoethyl)-N-methylpropanamide is CN(CCC#N)C(=O)CCSc1cccc(Cl)c1.
What is the InChIKey of 3-(3-chlorophenyl)sulfanyl-N-(2-cyanoethyl)-N-methylpropanamide?
The InChIKey is CYALKLGQHJMXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2OS/c1-16(8-3-7-15)13(17)6-9-18-12-5-2-4-11(14)10-12/h2,4-5,10H,3,6,8-9H2,1H3.
What are the key properties of 3-(3-chlorophenyl)sulfanyl-N-(2-cyanoethyl)-N-methylpropanamide?
3-(3-chlorophenyl)sulfanyl-N-(2-cyanoethyl)-N-methylpropanamide has a molecular weight of 282.80 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)sulfanyl-N-(2-cyanoethyl)-N-methylpropanamide is sourced from PubChem (CID 62645592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).