N-(2-cyanoethyl)-N-methyl-2-[4-(2-methylpropanoyl)phenyl]sulfanylacetamide

C16H20N2O2S — CID 82164926

IUPACN-(2-cyanoethyl)-N-methyl-2-[4-(2-methylpropanoyl)phenyl]sulfanylacetamide
SMILESCC(C)C(=O)c1ccc(SCC(=O)N(C)CCC#N)cc1
InChIInChI=1S/C16H20N2O2S/c1-12(2)16(20)13-5-7-14(8-6-13)21-11-15(19)18(3)10-4-9-17/h5-8,12H,4,10-11H2,1-3H3
InChIKeyABMJRLICLDEBGS-UHFFFAOYSA-N
MW304.42 g/mol
LogP2.99
Rot. Bonds7

About N-(2-cyanoethyl)-N-methyl-2-[4-(2-methylpropanoyl)phenyl]sulfanylacetamide

N-(2-cyanoethyl)-N-methyl-2-[4-(2-methylpropanoyl)phenyl]sulfanylacetamide (PubChem CID 82164926) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-methyl-2-[4-(2-methylpropanoyl)phenyl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-methyl-2-[4-(2-methylpropanoyl)phenyl]sulfanylacetamide
PubChem CID82164926
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC NameN-(2-cyanoethyl)-N-methyl-2-[4-(2-methylpropanoyl)phenyl]sulfanylacetamide
SMILESCC(C)C(=O)c1ccc(SCC(=O)N(C)CCC#N)cc1
InChIInChI=1S/C16H20N2O2S/c1-12(2)16(20)13-5-7-14(8-6-13)21-11-15(19)18(3)10-4-9-17/h5-8,12H,4,10-11H2,1-3H3
InChIKeyABMJRLICLDEBGS-UHFFFAOYSA-N
XLogP2.99
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-methyl-2-[4-(2-methylpropanoyl)phenyl]sulfanylacetamide?
The IUPAC name of N-(2-cyanoethyl)-N-methyl-2-[4-(2-methylpropanoyl)phenyl]sulfanylacetamide (CID 82164926) is N-(2-cyanoethyl)-N-methyl-2-[4-(2-methylpropanoyl)phenyl]sulfanylacetamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-methyl-2-[4-(2-methylpropanoyl)phenyl]sulfanylacetamide?
The canonical SMILES for N-(2-cyanoethyl)-N-methyl-2-[4-(2-methylpropanoyl)phenyl]sulfanylacetamide is CC(C)C(=O)c1ccc(SCC(=O)N(C)CCC#N)cc1.
What is the InChIKey of N-(2-cyanoethyl)-N-methyl-2-[4-(2-methylpropanoyl)phenyl]sulfanylacetamide?
The InChIKey is ABMJRLICLDEBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-12(2)16(20)13-5-7-14(8-6-13)21-11-15(19)18(3)10-4-9-17/h5-8,12H,4,10-11H2,1-3H3.
What are the key properties of N-(2-cyanoethyl)-N-methyl-2-[4-(2-methylpropanoyl)phenyl]sulfanylacetamide?
N-(2-cyanoethyl)-N-methyl-2-[4-(2-methylpropanoyl)phenyl]sulfanylacetamide has a molecular weight of 304.42 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-methyl-2-[4-(2-methylpropanoyl)phenyl]sulfanylacetamide is sourced from PubChem (CID 82164926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).